3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 584628
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C20H24N4O3/c1-11-18(19-14(21-11)6-3-7-16(19)25)20(27)24-8-4-5-13(10-24)15-9-17(26)23-12(2)22-15/h9,13,21H,3-8,10H2,1-2H3,(H,22,23,26)
• InChIKey: FSYKXBBZDNPKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.646819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7750636
• LogD (pH = 7.4): 1.7750525
• Log P: 1.7750751
• 摩尔折射率: 102.9553 cm^3
• 极化性: 38.02153 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.15
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2