1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 692111
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H22N6O/c1-13-9-14(2)22-16-15(13)17(21-11-20-16)24-6-3-18(25,4-7-24)10-23-8-5-19-12-23/h5,8-9,11-12,25H,3-4,6-7,10H2,1-2H3
• InChIKey: WQGPDAXVKGXOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48980892
• LogD (pH = 7.4): 0.9625591
• Log P: 1.0284429
• 摩尔折射率: 98.1456 cm^3
• 极化性: 36.420177 Å^3
• 极化表面积: 79.96 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: 0.21
• LOG S: -3.16
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3