4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 693829
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H19N5O4/c1-12-9-17(25)23-15(22-12)7-8-20-18(26)14-10-21-16(24-19(14)27)11-28-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,26)(H,21,24,27)(H,22,23,25)
• InChIKey: YZELOPPFIUBPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.227001
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.9013221
• LogD (pH = 7.4): 1.8955154
• Log P: 1.9013997
• 摩尔折射率: 102.8874 cm^3
• 极化性: 38.018566 Å^3
• 极化表面积: 125.8 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: 7
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 130.09 Å^2
• 可自由旋转的化学键: 7