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

• ChemBase编号: 602507
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H23N5O/c1-13-4-5-16(21-11-13)20(26)6-8-25(9-7-20)19-17-14(2)10-15(3)24-18(17)22-12-23-19/h4-5,10-12,26H,6-9H2,1-3H3
• InChIKey: IUIKLWZWRSOWMF-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-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4006357
• LogD (pH = 7.4): 2.5257485
• Log P: 2.5275884
• 摩尔折射率: 103.33 cm^3
• 极化性: 38.702602 Å^3
• 极化表面积: 75.03 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: 1.16
• LOG S: -2.74
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 2