N-methyl-2-[(propan-2-yl)amino]-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 351470
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C17H19F3N4O/c1-11(2)23-16-21-8-13(9-22-16)15(25)24(3)10-12-4-6-14(7-5-12)17(18,19)20/h4-9,11H,10H2,1-3H3,(H,21,22,23)
• InChIKey: PLXOEFYULAQLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(propan-2-yl)amino]-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-methyl-N-[4-(trifluoromethyl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.869141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8749156
• LogD (pH = 7.4): 2.8749955
• Log P: 2.8749967
• 摩尔折射率: 91.4876 cm^3
• 极化性: 32.416958 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6