N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 850013
• 分子式: C17H16F2N6O2
• 平均质量: 374.3447464
• 单一同位素质量: 374.13028022
• SMILES: c1(nc(no1)CNC(=O)c1c(nc(nc1)N(C)C)C)c1c(F)cccc1F
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C17H16F2N6O2/c1-9-10(7-21-17(22-9)25(2)3)15(26)20-8-13-23-16(27-24-13)14-11(18)5-4-6-12(14)19/h4-7H,8H2,1-3H3,(H,20,26)
• InChIKey: OFNPTWBILFWZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.689793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4039826
• LogD (pH = 7.4): 2.4049544
• Log P: 2.404967
• 摩尔折射率: 105.9373 cm^3
• 极化性: 34.32002 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5