N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 394354
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: c1(c(c(CNC(=O)c2cnc(nc2)c2ccncc2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H14F2N4O2/c1-26-14-3-2-12(15(19)16(14)20)8-24-18(25)13-9-22-17(23-10-13)11-4-6-21-7-5-11/h2-7,9-10H,8H2,1H3,(H,24,25)
• InChIKey: SCNZILDZCQKZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.014358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9992996
• LogD (pH = 7.4): 2.0012274
• Log P: 2.001253
• 摩尔折射率: 101.4602 cm^3
• 极化性: 34.107456 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5