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

• ChemBase编号: 630622
• 分子式: C14H13F2N3O2
• 平均质量: 293.2687264
• 单一同位素质量: 293.09758311
• SMILES: c1(c(c(CNC(=O)c2c(ncnc2)C)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cncnc1C
• InChI: InChI=1S/C14H13F2N3O2/c1-8-10(6-17-7-19-8)14(20)18-5-9-3-4-11(21-2)13(16)12(9)15/h3-4,6-7H,5H2,1-2H3,(H,18,20)
• InChIKey: QKDCYTXLNNXTPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.1201515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1076049
• LogD (pH = 7.4): 1.1076267
• Log P: 1.1076277
• 摩尔折射率: 72.7975 cm^3
• 极化性: 26.584751 Å^3
• 极化表面积: 64.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.47
• 极化表面积: 64.11 Å^2