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

• ChemBase编号: 767393
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(C(=O)N2CCC(CC2)c2ccncc2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)c1ccncc1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c26-19-16(13-23-18(24-19)17-3-1-2-8-22-17)20(27)25-11-6-15(7-12-25)14-4-9-21-10-5-14/h1-5,8-10,13,15H,6-7,11-12H2,(H,23,24,26)
• InChIKey: GHDZOKDTSPWICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6131935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7076588
• LogD (pH = 7.4): 2.8217878
• Log P: 2.823803
• 摩尔折射率: 111.3994 cm^3
• 极化性: 38.548134 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: 0.51
• LOG S: -0.97
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3