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

• ChemBase编号: 472295
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12n(nc(c1)CNc1ncnc(c1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-12-7-15(19-11-18-12)17-9-13-8-14-10-22(16(24)21(2)3)5-4-6-23(14)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,18,19)
• InChIKey: JIFRITOHYFHLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.792065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0539598
• LogD (pH = 7.4): -0.44529188
• Log P: -0.42732003
• 摩尔折射率: 104.8728 cm^3
• 极化性: 34.21366 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.97
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3