6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 717534
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-13-16(10-22-19(25-13)14-4-2-6-21-9-14)20(28)26-7-3-5-15(11-26)17-8-18(27)24-12-23-17/h2,4,6,8-10,12,15H,3,5,7,11H2,1H3,(H,23,24,27)
• InChIKey: WPVOCBVYRKHDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5034662
• LogD (pH = 7.4): 1.5116534
• Log P: 1.5117795
• 摩尔折射率: 114.6322 cm^3
• 极化性: 39.423096 Å^3
• 极化表面积: 104.99 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: 7
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.52
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 3