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

• ChemBase编号: 723308
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](C(=O)Nc1cnc2n1CCCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C15H20N6O2/c1-10(22)19-12(6-11-7-16-9-18-11)15(23)20-14-8-17-13-4-2-3-5-21(13)14/h7-9,12H,2-6H2,1H3,(H,16,18)(H,19,22)(H,20,23)/t12-/m0/s1
• InChIKey: UFLHPBHSOSSARB-LBPRGKRZSA-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}-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(1H-imidazol-4-yl)propanamide
• 别名: N-acetyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-L-histidinamide

理论计算性质

JChem

• Acid pKa: 12.201601
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.223598
• LogD (pH = 7.4): -0.8485444
• Log P: -0.76874965
• 摩尔折射率: 84.2562 cm^3
• 极化性: 31.711174 Å^3
• 极化表面积: 104.7 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: 3
• Log P: -0.97
• LOG S: -1.99
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 5