1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 313724
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(ncc(CN2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C22H27N5O/c1-3-23-21-24-13-17(14-25-21)15-27-10-8-22(28,9-11-27)19-6-7-20-18(12-19)5-4-16(2)26-20/h4-7,12-14,28H,3,8-11,15H2,1-2H3,(H,23,24,25)
• InChIKey: ABPOWHNZZRIBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.957869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5186999
• LogD (pH = 7.4): 1.2791829
• Log P: 1.7548306
• 摩尔折射率: 112.8927 cm^3
• 极化性: 43.811726 Å^3
• 极化表面积: 74.17 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: 1.09
• LOG S: -1.88
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5