N-[(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 711789
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(nc1)N(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H29N7O/c1-25(2)20-22-10-15(11-23-20)13-26-7-4-8-27-18(14-26)9-17(24-27)12-21-19(28)16-5-3-6-16/h9-11,16H,3-8,12-14H2,1-2H3,(H,21,28)
• InChIKey: KFYFWBVQCQXKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• 别名: N-[(5-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.900203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8652416
• LogD (pH = 7.4): 0.7087142
• Log P: 0.989183
• 摩尔折射率: 121.3247 cm^3
• 极化性: 41.218765 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.18
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6