N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 829494
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: c1(nc(c(C(=O)NCc2c(c(ccc2F)OC)F)cn1)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)c1cnc(nc1C)N(C)C)F
• InChI: InChI=1S/C16H18F2N4O2/c1-9-10(7-20-16(21-9)22(2)3)15(23)19-8-11-12(17)5-6-13(24-4)14(11)18/h5-7H,8H2,1-4H3,(H,19,23)
• InChIKey: WZJIXWFPTBJMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.315935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8934664
• LogD (pH = 7.4): 1.8944446
• Log P: 1.8944576
• 摩尔折射率: 87.1721 cm^3
• 极化性: 31.390757 Å^3
• 极化表面积: 67.35 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: 2.88
• LOG S: -4.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5