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

• ChemBase编号: 561051
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H23N7/c1-14-10-16-13-26(8-3-9-27(16)25-14)20-17-5-7-22-12-18(17)23-19(24-20)15-4-2-6-21-11-15/h2,4,6,10-11,22H,3,5,7-9,12-13H2,1H3
• InChIKey: HKZVRHNNTHNEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• IUPAC传统名: 3-(4-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• 别名: 2-methyl-5-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[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: 1
• LogD (pH = 5.5): -0.7987269
• LogD (pH = 7.4): 0.9653906
• Log P: 1.7525502
• 摩尔折射率: 127.6354 cm^3
• 极化性: 40.01293 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 0.39
• LOG S: -1.16
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2