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4-(cyclopropylmethyl)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

ChemBase ID: 350108
Molecular Formular: C19H29N5O2
Molecular Mass: 359.46586
Monoisotopic Mass: 359.23212519
SMILES and InChIs

SMILES:
N1(C(CN(C(=O)c2cnc(nc2)NCC)CCC1=O)C(C)C)CC1CC1
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
InChI:
InChI=1S/C19H29N5O2/c1-4-20-19-21-9-15(10-22-19)18(26)23-8-7-17(25)24(11-14-5-6-14)16(12-23)13(2)3/h9-10,13-14,16H,4-8,11-12H2,1-3H3,(H,20,21,22)
InChIKey:
VPOXVFBWPRNWPQ-UHFFFAOYSA-N

Cite this record

CBID:350108 http://www.chembase.cn/molecule-350108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(cyclopropylmethyl)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
IUPAC Traditional name
4-(cyclopropylmethyl)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-3-isopropyl-1,4-diazepan-5-one
Synonyms
4-(cyclopropylmethyl)-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-3-isopropyl-1,4-diazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.32057  H Acceptors
H Donor LogD (pH = 5.5) 1.1245403 
LogD (pH = 7.4) 1.124627  Log P 1.1246281 
Molar Refractivity 102.2695 cm3 Polarizability 38.072197 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.53  LOG S -2.27 
Polar Surface Area 78.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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