2-(carbamoylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 454748
• 分子式: C11H14F3N5O2
• 平均质量: 305.2563696
• 单一同位素质量: 305.10995937
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CNC(=O)N)(F)(F)F
• Canonical SMILES: O=C(CNC(=O)N)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N5O2/c1-6-4-7(11(12,13)14)19-8(18-6)2-3-16-9(20)5-17-10(15)21/h4H,2-3,5H2,1H3,(H,16,20)(H3,15,17,21)
• InChIKey: YEPJWVFWHVTFQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.0731535
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.123134874
• LogD (pH = 7.4): -0.12311794
• Log P: -0.12311687
• 摩尔折射率: 66.523 cm^3
• 极化性: 24.527466 Å^3
• 极化表面积: 110.0 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: 4
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.99
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6