(2S)-2-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(methylsulfanyl)butanamide

• ChemBase编号: 614152
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cnc2n1CCCC2)NC(=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-10(19)16-11(6-8-21-2)14(20)17-13-9-15-12-5-3-4-7-18(12)13/h9,11H,3-8H2,1-2H3,(H,16,19)(H,17,20)/t11-/m0/s1
• InChIKey: JAOSGNFYCVZXSZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.582231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3576854
• LogD (pH = 7.4): 0.28546196
• Log P: 0.31499898
• 摩尔折射率: 84.3489 cm^3
• 极化性: 32.01796 Å^3
• 极化表面积: 76.02 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: 0.37
• LOG S: -1.78
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6