4-(5-methylpyridin-2-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 666161
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)ccnc1C(C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)17-20-9-6-15(22-17)18(24)23-10-7-19(25,8-11-23)16-5-4-14(3)12-21-16/h4-6,9,12-13,25H,7-8,10-11H2,1-3H3
• InChIKey: QGEAOLGVYHDFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-(2-isopropylpyrimidine-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7824353
• LogD (pH = 7.4): 1.9000713
• Log P: 1.9018147
• 摩尔折射率: 95.7867 cm^3
• 极化性: 36.389454 Å^3
• 极化表面积: 79.21 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: 0.48
• LOG S: -2.09
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3