(2S)-1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 739530
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1[C@H](C(=O)N)CCC1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CN1CCC[C@H]1C(=O)N)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-8-12-26-17(14-25-11-6-7-16(25)20(22)27)19(23-18(26)13-15)21(28)24-9-4-2-3-5-10-24/h8,12-13,16H,2-7,9-11,14H2,1H3,(H2,22,27)/t16-/m0/s1
• InChIKey: KRWDIURWRGDQAE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(azepan-1-ylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.545318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37277392
• LogD (pH = 7.4): 1.3518159
• Log P: 1.4019407
• 摩尔折射率: 109.8337 cm^3
• 极化性: 41.273808 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.47
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4