(2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide

• ChemBase编号: 408699
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(cc(n1)C)C1CCC1)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C15H24N4O/c1-4-9(2)13(14(16)20)19-15-17-10(3)8-12(18-15)11-6-5-7-11/h8-9,11,13H,4-7H2,1-3H3,(H2,16,20)(H,17,18,19)/t9-,13-/m0/s1
• InChIKey: RQLOPEWLZBKXNO-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-3-methylpentanamide
• 别名: N~2~-(4-cyclobutyl-6-methylpyrimidin-2-yl)-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 12.279868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1923318
• LogD (pH = 7.4): 2.2593372
• Log P: 2.2602737
• 摩尔折射率: 80.0426 cm^3
• 极化性: 30.260748 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: 2.52
• LOG S: -3.37
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6