(1-methyl-1H-imidazol-2-yl)(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol

• ChemBase编号: 408220
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)C(c2nccn2C)O)c2c(n1)nccc2
• InChI: InChI=1S/C18H22N6O/c1-12-21-16-14(4-3-7-19-16)17(22-12)24-9-5-13(6-10-24)15(25)18-20-8-11-23(18)2/h3-4,7-8,11,13,15,25H,5-6,9-10H2,1-2H3
• InChIKey: QFFFYDOHRIGQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4670643
• LogD (pH = 7.4): 1.833273
• Log P: 1.8414649
• 摩尔折射率: 97.6616 cm^3
• 极化性: 36.494423 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: -0.83
• LOG S: -3.7
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3