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N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylfuran-3-carboxamide
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ChemBase ID:
340420
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Molecular Formular:
C20H26N4O3
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Molecular Mass:
370.44544
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Monoisotopic Mass:
370.20049071
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SMILES and InChIs
SMILES:
c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)c(occ1)C
Canonical SMILES:
OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccoc1C
InChI:
InChI=1S/C20H26N4O3/c1-13-15(7-10-27-13)19(26)22-17-3-2-4-18-16(17)11-21-20(23-18)24-8-5-14(12-25)6-9-24/h7,10-11,14,17,25H,2-6,8-9,12H2,1H3,(H,22,26)
InChIKey:
IHRHMBMYCYYCLS-UHFFFAOYSA-N
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Cite this record
CBID:340420 http://www.chembase.cn/molecule-340420.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylfuran-3-carboxamide
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IUPAC Traditional name
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N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylfuran-3-carboxamide
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Synonyms
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N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2-methyl-3-furamide
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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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14.478647
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.6104288
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LogD (pH = 7.4)
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1.6164534
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Log P
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1.6165309
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Molar Refractivity
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103.648 cm3
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Polarizability
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38.27712 Å3
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Polar Surface Area
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91.49 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.31
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LOG S
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-5.1
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Polar Surface Area
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91.49 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent