2-(4-fluorophenoxymethyl)-4-hydroxy-N-methyl-N-[(2-methylpyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 655618
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(C(=O)N(Cc2cc(ncc2)C)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N(Cc1ccnc(c1)C)C
• InChI: InChI=1S/C20H19FN4O3/c1-13-9-14(7-8-22-13)11-25(2)20(27)17-10-23-18(24-19(17)26)12-28-16-5-3-15(21)4-6-16/h3-10H,11-12H2,1-2H3,(H,23,24,26)
• InChIKey: NUNIUHJKCSRUKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.566034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7234523
• LogD (pH = 7.4): 3.1192238
• Log P: 3.1284056
• 摩尔折射率: 101.7386 cm^3
• 极化性: 37.95311 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.66
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6