methyl 5-cyano-6-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 642942
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-11-15(19(26)27-3)7-14(9-20)18(21-11)24-6-4-5-13(10-24)16-8-17(25)23-12(2)22-16/h7-8,13H,4-6,10H2,1-3H3,(H,22,23,25)
• InChIKey: QZVIZKKQFPISBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 12.671283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1710389
• LogD (pH = 7.4): 3.1711786
• Log P: 3.1711826
• 摩尔折射率: 100.7984 cm^3
• 极化性: 37.218586 Å^3
• 极化表面积: 112.23 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: 1.57
• LOG S: -3.48
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 4