2-(1,3-dimethyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine

• ChemBase编号: 355943
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCc3n(c(nn3)C)CC1)c(nn2C)C
• Canonical SMILES: Cc1nnc2n1CCN(CC2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H21N9/c1-12-16-18(26(3)25-12)21-17(14-6-4-5-8-20-14)22-19(16)27-9-7-15-24-23-13(2)28(15)11-10-27/h4-6,8H,7,9-11H2,1-3H3
• InChIKey: NARMQAGASGVDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• IUPAC传统名: 2-(1,3-dimethyl-4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[3,4-d]pyrimidin-6-yl)pyridine
• 别名: 7-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4848123
• LogD (pH = 7.4): 1.4882611
• Log P: 1.4883051
• 摩尔折射率: 129.3002 cm^3
• 极化性: 40.01532 Å^3
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 2