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

• ChemBase编号: 726102
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(nc1O)c1cccnc1)c1cccnc1
• InChI: InChI=1S/C21H19N5O3/c27-18(14-4-1-7-22-10-14)16-6-3-9-26(13-16)21(29)17-12-24-19(25-20(17)28)15-5-2-8-23-11-15/h1-2,4-5,7-8,10-12,16H,3,6,9,13H2,(H,24,25,28)
• InChIKey: ZQWUAAREWDYYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-3-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: {1-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}(pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 10.742345
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9961323
• LogD (pH = 7.4): 2.0113034
• Log P: 2.0116959
• 摩尔折射率: 117.0308 cm^3
• 极化性: 40.453377 Å^3
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.51
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 4