(1-methyl-5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 623966
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(ncn1)CCNCC3)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C16H22N6O/c1-21-15-4-7-22(8-12(15)14(9-23)20-21)16-11-2-5-17-6-3-13(11)18-10-19-16/h10,17,23H,2-9H2,1H3
• InChIKey: CGOWORKQVGSHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-methyl-5-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.313801
• LogD (pH = 7.4): -2.2105098
• Log P: -0.13339773
• 摩尔折射率: 101.3064 cm^3
• 极化性: 33.033722 Å^3
• 极化表面积: 79.1 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: 2
• Log P: -1.56
• LOG S: -0.46
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 2