1,3-dimethyl-6-(pyridin-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 630174
• 分子式: C20H23N9
• 平均质量: 389.45692
• 单一同位素质量: 389.20764178
• SMILES: c12c(c(nc(n1)c1ccncc1)NCc1n3c(nn1)CCCCC3)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCc1nnc3n1CCCCC3)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C20H23N9/c1-13-17-19(22-12-16-26-25-15-6-4-3-5-11-29(15)16)23-18(14-7-9-21-10-8-14)24-20(17)28(2)27-13/h7-10H,3-6,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: ZWUHWCPZRVBUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(pyridin-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-6-(pyridin-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-6-(4-pyridinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.590654
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4571345
• LogD (pH = 7.4): 1.4596425
• Log P: 1.4596746
• 摩尔折射率: 134.8043 cm^3
• 极化性: 41.921425 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.48
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4