N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 564593
• 分子式: C14H13F2N3O3
• 平均质量: 309.2681264
• 单一同位素质量: 309.09249773
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1c(nc(nc1)C)O
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cnc(nc1O)C)F
• InChI: InChI=1S/C14H13F2N3O3/c1-7-17-6-9(14(21)19-7)13(20)18-5-8-10(15)3-4-11(22-2)12(8)16/h3-4,6H,5H2,1-2H3,(H,18,20)(H,17,19,21)
• InChIKey: CSSSPKUQCALLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3885994
• LogD (pH = 7.4): 2.3884823
• Log P: 2.3886049
• 摩尔折射率: 75.1248 cm^3
• 极化性: 27.273214 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4