4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 820850
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-4-5-18(23-11-15)21(28)6-9-26(10-7-21)20(27)17-13-24-19(25-14-17)16-3-2-8-22-12-16/h2-5,8,11-14,28H,6-7,9-10H2,1H3
• InChIKey: UABNJYBATIQJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8109581
• LogD (pH = 7.4): 0.9367934
• Log P: 0.9386427
• 摩尔折射率: 115.5871 cm^3
• 极化性: 40.313572 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.05
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3