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

• ChemBase编号: 589346
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C15H15F2N3O2/c1-3-13-18-6-9(7-19-13)15(21)20-8-10-11(16)4-5-12(22-2)14(10)17/h4-7H,3,8H2,1-2H3,(H,20,21)
• InChIKey: IVBKPCHRRVOWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.967156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0406377
• LogD (pH = 7.4): 2.0406492
• Log P: 2.0406504
• 摩尔折射率: 77.4573 cm^3
• 极化性: 28.404457 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.0
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5