(2S,3S)-2-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)formamido]-3-methylpentanamide

• ChemBase编号: 830733
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1cnc([nH]c1=O)C1CC1)C
• InChI: InChI=1S/C14H20N4O3/c1-3-7(2)10(11(15)19)17-13(20)9-6-16-12(8-4-5-8)18-14(9)21/h6-8,10H,3-5H2,1-2H3,(H2,15,19)(H,17,20)(H,16,18,21)/t7-,10-/m0/s1
• InChIKey: IRBFEMRNQHOCPT-XVKPBYJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)formamido]-3-methylpentanamide
• IUPAC传统名: (2S,3S)-2-[(2-cyclopropyl-4-oxo-3H-pyrimidin-5-yl)formamido]-3-methylpentanamide
• 别名: N~2~-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 8.947755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.15358178
• LogD (pH = 7.4): -0.16417406
• Log P: -0.15344237
• 摩尔折射率: 75.5394 cm^3
• 极化性: 29.241356 Å^3
• 极化表面积: 113.65 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: 4
• 质子供体: 3
• Log P: -0.97
• LOG S: -1.81
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6