(2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide

• ChemBase编号: 678539
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(ncc1CC)C)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(C)ncc1CC)C
• InChI: InChI=1S/C13H22N4O/c1-5-8(3)11(12(14)18)17-13-10(6-2)7-15-9(4)16-13/h7-8,11H,5-6H2,1-4H3,(H2,14,18)(H,15,16,17)/t8-,11-/m0/s1
• InChIKey: JQWJHOINKSAWGK-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide
• 别名: (2S,3S)-2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanamide

理论计算性质

JChem

• Acid pKa: 15.4948845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5405504
• LogD (pH = 7.4): 2.1884243
• Log P: 2.208868
• 摩尔折射率: 73.4935 cm^3
• 极化性: 27.306566 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: 2.42
• LOG S: -3.1
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6