N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 437557
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN4O3/c1-28-10-9-25(13-15-5-2-3-7-17(15)21)20(27)16-12-23-18(24-19(16)26)14-6-4-8-22-11-14/h2-8,11-12H,9-10,13H2,1H3,(H,23,24,26)
• InChIKey: HPCOEHNBLUSAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-fluorobenzyl)-4-hydroxy-N-(2-methoxyethyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.736804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1558363
• LogD (pH = 7.4): 3.1635149
• Log P: 3.163812
• 摩尔折射率: 113.0152 cm^3
• 极化性: 38.707348 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: 1.31
• LOG S: -3.11
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7