2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 688090
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)cn2c(nc(c2)C)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2n(c1)cc(n2)C)Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c1-14-10-24-11-15(5-7-18(24)22-14)20(27)25(12-16-4-2-3-9-21-16)13-17-6-8-19(26)23-17/h2-5,7,9-11,17H,6,8,12-13H2,1H3,(H,23,26)/t17-/m0/s1
• InChIKey: UOSQKTLNTVEFKS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.768233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5804229
• LogD (pH = 7.4): 0.0650786
• Log P: 0.08581743
• 摩尔折射率: 101.2923 cm^3
• 极化性: 38.122635 Å^3
• 极化表面积: 79.6 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: 1
• Log P: -1.36
• LOG S: -0.7
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5