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编号: 652448
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3135592
• LogD (pH = 7.4): 1.3257837
• Log P: 1.325942
• 摩尔折射率: 121.1065 cm^3
• 极化性: 40.83977 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4