2-(dimethylamino)-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 367429
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: C(NC(=O)c1c(nc(nc1)N(C)C)C)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H16F3N5O/c1-9-10(8-20-14(21-9)23(2)3)13(24)22-12(15(16,17)18)11-6-4-5-7-19-11/h4-8,12H,1-3H3,(H,22,24)
• InChIKey: YUYLYDLEFZFVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7884363
• LogD (pH = 7.4): 1.7974608
• Log P: 1.797577
• 摩尔折射率: 82.7924 cm^3
• 极化性: 29.726675 Å^3
• 极化表面积: 71.01 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: 2.57
• LOG S: -2.57
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5