1-(2-cyclopropyl-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one

• ChemBase编号: 771716
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1c(nc2c(c1NCc1cn(nc1)C)CCN(C(=O)CO)CC2)C1CC1
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)nc(nc2NCc1cnn(c1)C)C1CC1
• InChI: InChI=1S/C18H24N6O2/c1-23-10-12(9-20-23)8-19-18-14-4-6-24(16(26)11-25)7-5-15(14)21-17(22-18)13-2-3-13/h9-10,13,25H,2-8,11H2,1H3,(H,19,21,22)
• InChIKey: BEHAZGNRPCWOIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(2-cyclopropyl-4-{[(1-methylpyrazol-4-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethanone
• 别名: 2-(2-cyclopropyl-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1561342
• LogD (pH = 7.4): 0.34287137
• Log P: 0.34586242
• 摩尔折射率: 110.7721 cm^3
• 极化性: 36.585194 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5