(2S)-3-methyl-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]butanamide

• ChemBase编号: 651593
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1c(nc(cc1N[C@H](C(=O)N)C(C)C)C)c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1cc(C)nc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H20N4O/c1-10(2)14(15(17)21)19-13-9-11(3)18-16(20-13)12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H2,17,21)(H,18,19,20)/t14-/m0/s1
• InChIKey: UXCKQUHKNDLLHV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]butanamide
• IUPAC传统名: (2S)-3-methyl-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]butanamide
• 别名: (2S)-3-methyl-2-[(6-methyl-2-phenylpyrimidin-4-yl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 15.27015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.141254
• LogD (pH = 7.4): 2.8861783
• Log P: 2.91265
• 摩尔折射率: 94.6285 cm^3
• 极化性: 32.129635 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.81
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5