2-cyclopropyl-6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}pyrimidin-4-ol

• ChemBase编号: 843054
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(cc(n1)CN1CCC(c2ncc(cc2)C)(CC1)O)O)C1CC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(O)nc(n1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-13-2-5-16(20-11-13)19(25)6-8-23(9-7-19)12-15-10-17(24)22-18(21-15)14-3-4-14/h2,5,10-11,14,25H,3-4,6-9,12H2,1H3,(H,21,22,24)
• InChIKey: NMJNURKODDDDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.892137
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4253813
• LogD (pH = 7.4): 2.2052536
• Log P: 2.2334368
• 摩尔折射率: 95.7996 cm^3
• 极化性: 36.78661 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.49
• LOG S: 0.47
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4