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

• ChemBase编号: 501755
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCCC1c1cccnc1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-19-16(13-23-18(24-19)15-6-4-9-22-12-15)20(27)25-10-2-1-7-17(25)14-5-3-8-21-11-14/h3-6,8-9,11-13,17H,1-2,7,10H2,(H,23,24,26)
• InChIKey: ZKXIRAPZRUIYQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.735738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6810586
• LogD (pH = 7.4): 2.7568939
• Log P: 2.758163
• 摩尔折射率: 111.4106 cm^3
• 极化性: 38.53949 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