4-[(dimethylamino)methyl]-1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azepan-4-ol

• ChemBase编号: 456969
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C18H27N5O/c1-13-10-14(2)21-16-15(13)17(20-12-19-16)23-8-5-6-18(24,7-9-23)11-22(3)4/h10,12,24H,5-9,11H2,1-4H3
• InChIKey: QHZQFSFBTIIUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7245523
• LogD (pH = 7.4): -0.39799088
• Log P: 1.6575232
• 摩尔折射率: 98.8688 cm^3
• 极化性: 37.140057 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.18
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3