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

• ChemBase编号: 661619
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H20N8/c1-13-10-15-12-26(8-3-9-27(15)24-13)19-16-11-21-25(2)18(16)22-17(23-19)14-4-6-20-7-5-14/h4-7,10-11H,3,8-9,12H2,1-2H3
• InChIKey: IBESHLNDOSYYSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8265885
• LogD (pH = 7.4): 1.8294159
• Log P: 1.829452
• 摩尔折射率: 136.7837 cm^3
• 极化性: 39.185402 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -3.91
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2