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

• ChemBase编号: 643181
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c1-13-24-17(8-18(27)25-13)15-5-3-7-26(12-15)20(28)16-10-22-19(23-11-16)14-4-2-6-21-9-14/h2,4,6,8-11,15H,3,5,7,12H2,1H3,(H,24,25,27)
• InChIKey: GZXZMNIMLLWVSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9029222
• LogD (pH = 7.4): 1.9111317
• Log P: 1.9112486
• 摩尔折射率: 114.6651 cm^3
• 极化性: 39.424606 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: -1.04
• LOG S: -2.37
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 3