N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 560566
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-3-15-9-10-16(22-11-15)13-25(2)21(27)18-12-23-19(24-20(18)26)14-28-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: VBEVUCFFDBWNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-4-hydroxy-N-methyl-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8107219
• LogD (pH = 7.4): 3.8589067
• Log P: 3.8598635
• 摩尔折射率: 106.0507 cm^3
• 极化性: 40.083347 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.98
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7