N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 693856
• 分子式: C15H16F2N4O2
• 平均质量: 322.3099464
• 单一同位素质量: 322.12413221
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C15H16F2N4O2/c1-3-18-15-20-6-9(7-21-15)14(22)19-8-10-11(16)4-5-12(23-2)13(10)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: ZBDDLIKTKBVMCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.486031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4845401
• LogD (pH = 7.4): 1.4846282
• Log P: 1.4846296
• 摩尔折射率: 83.0944 cm^3
• 极化性: 29.644054 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: 1.56
• LOG S: -2.88
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6