(2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide

• ChemBase编号: 368600
• 分子式: C11H15F3N4O
• 平均质量: 276.2582096
• 单一同位素质量: 276.11979578
• SMILES: n1c(C(F)(F)F)nccc1N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)Nc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H15F3N4O/c1-6(2)5-7(9(15)19)17-8-3-4-16-10(18-8)11(12,13)14/h3-4,6-7H,5H2,1-2H3,(H2,15,19)(H,16,17,18)/t7-/m0/s1
• InChIKey: PPWDNYIBPCNNEL-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide
• IUPAC传统名: (2S)-4-methyl-2-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}pentanamide
• 别名: N~2~-[2-(trifluoromethyl)pyrimidin-4-yl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.795309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2805154
• LogD (pH = 7.4): 2.2805605
• Log P: 2.2805612
• 摩尔折射率: 64.9385 cm^3
• 极化性: 23.225578 Å^3
• 极化表面积: 80.9 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: 2
• Log P: 0.82
• LOG S: -1.86
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6