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

• ChemBase编号: 749068
• 分子式: C15H16F2N4O2
• 平均质量: 322.3099464
• 单一同位素质量: 322.12413221
• SMILES: c1(c(c(CNC(=O)c2cnc(nc2)NCC)ccc1OC)F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C15H16F2N4O2/c1-3-18-15-20-7-10(8-21-15)14(22)19-6-9-4-5-11(23-2)13(17)12(9)16/h4-5,7-8H,3,6H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: QGNIGMUNDLQNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.591785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4845401
• LogD (pH = 7.4): 1.4846283
• Log P: 1.4846296
• 摩尔折射率: 83.0944 cm^3
• 极化性: 29.642298 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.75
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6