(2S,3S)-2-{[4-hydroxy-2-(3-methylphenyl)pyrimidin-5-yl]formamido}-3-methylpentanamide

• ChemBase编号: 751376
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(c(C(=O)N[C@H](C(=O)N)[C@H](CC)C)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1cnc(nc1O)c1cccc(c1)C)C
• InChI: InChI=1S/C18H22N4O3/c1-4-11(3)14(15(19)23)21-17(24)13-9-20-16(22-18(13)25)12-7-5-6-10(2)8-12/h5-9,11,14H,4H2,1-3H3,(H2,19,23)(H,21,24)(H,20,22,25)/t11-,14-/m0/s1
• InChIKey: JBABJBSJTNQDTJ-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-{[4-hydroxy-2-(3-methylphenyl)pyrimidin-5-yl]formamido}-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-{[4-hydroxy-2-(3-methylphenyl)pyrimidin-5-yl]formamido}-3-methylpentanamide
• 别名: N~2~-{[4-hydroxy-2-(3-methylphenyl)pyrimidin-5-yl]carbonyl}-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 10.783245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.459161
• LogD (pH = 7.4): 3.45899
• Log P: 3.4591646
• 摩尔折射率: 105.4414 cm^3
• 极化性: 36.29176 Å^3
• 极化表面积: 118.2 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: 5
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.08
• 极化表面积: 118.2 Å^2
• 可自由旋转的化学键: 6