(2S,3S)-3-methyl-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)pentanamide

• ChemBase编号: 538060
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: Cc1nc2n(c1C(=O)N[C@H](C(=O)N)[C@H](CC)C)cccn2
• InChI: InChI=1S/C14H19N5O2/c1-4-8(2)10(12(15)20)18-13(21)11-9(3)17-14-16-6-5-7-19(11)14/h5-8,10H,4H2,1-3H3,(H2,15,20)(H,18,21)/t8-,10-/m0/s1
• InChIKey: RDGKXUDXXRBMTD-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)pentanamide
• 别名: N-[(1S,2S)-1-(aminocarbonyl)-2-methylbutyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.446958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4952259
• LogD (pH = 7.4): -0.49514958
• Log P: -0.49514863
• 摩尔折射率: 79.231 cm^3
• 极化性: 29.32043 Å^3
• 极化表面积: 102.38 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.13
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 5