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(2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
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ChemBase ID:
420296
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Molecular Formular:
C20H25N5O2
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Molecular Mass:
367.4448
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Monoisotopic Mass:
367.20082507
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
Canonical SMILES:
CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1C)NCc1ccccn1)N
InChI:
InChI=1S/C20H25N5O2/c1-13-16(20(27)25-12-14(21)10-18(25)19(26)22-2)7-5-8-17(13)24-11-15-6-3-4-9-23-15/h3-9,14,18,24H,10-12,21H2,1-2H3,(H,22,26)/t14-,18+/m1/s1
InChIKey:
ZWPGYDHEJOEUSQ-KDOFPFPSSA-N
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Cite this record
CBID:420296 http://www.chembase.cn/molecule-420296.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxamide
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Synonyms
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(4R)-4-amino-N-methyl-1-{2-methyl-3-[(pyridin-2-ylmethyl)amino]benzoyl}-L-prolinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.442127
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.851822
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LogD (pH = 7.4)
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-1.6341791
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Log P
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0.10360144
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Molar Refractivity
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105.1635 cm3
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Polarizability
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39.658676 Å3
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Polar Surface Area
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100.35 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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-1.52
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LOG S
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-0.59
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Polar Surface Area
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100.35 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent