5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 658162
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCCC1c1ccccn1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-15(13-23-18(24-19)14-6-5-9-21-12-14)20(27)25-11-4-2-8-17(25)16-7-1-3-10-22-16/h1,3,5-7,9-10,12-13,17H,2,4,8,11H2,(H,23,24,26)
• InChIKey: JZCDYJJOKSPZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 2-pyridin-3-yl-5-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.734467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.008952
• LogD (pH = 7.4): 3.0307908
• Log P: 3.0312748
• 摩尔折射率: 110.9635 cm^3
• 极化性: 38.540405 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: 0.54
• LOG S: -1.0
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3