2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 652448
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c12n(nc(c1)CNc1nc(C3CCCC3)ccn1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1nccc(n1)C1CCCC1)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-25(2)20(28)26-10-5-11-27-17(14-26)12-16(24-27)13-22-19-21-9-8-18(23-19)15-6-3-4-7-15/h8-9,12,15H,3-7,10-11,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: ZQENNCPVYCUIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3135592
• LogD (pH = 7.4): 1.3257837
• Log P: 1.325942
• Molar Refractivity: 121.1065 cm^3
• Polarizability: 40.83977 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.58
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4