N-butyl-2-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}acetamide

• ChemBase编号: 691693
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N(CC(=O)NCCCC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-5-10-20-16(24)12-23(3)19(26)15-11-21-17(22-18(15)25)14-8-6-13(2)7-9-14/h6-9,11H,4-5,10,12H2,1-3H3,(H,20,24)(H,21,22,25)
• InChIKey: QJXXMUMWLGBNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}acetamide
• IUPAC传统名: N-butyl-2-{1-[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]-N-methylformamido}acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3747222
• LogD (pH = 7.4): 3.374551
• Log P: 3.374726
• 摩尔折射率: 111.0179 cm^3
• 极化性: 38.128887 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7