6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 689853
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cn2c(n1)ccc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-14-2-4-18-23-17(13-24(18)10-14)20(27)25(11-15-6-8-21-9-7-15)12-16-3-5-19(26)22-16/h2,4,6-10,13,16H,3,5,11-12H2,1H3,(H,22,26)/t16-/m0/s1
• InChIKey: WYSULHGVCFUXQK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6537564
• LogD (pH = 7.4): 0.77051425
• Log P: 0.7722471
• 摩尔折射率: 101.8922 cm^3
• 极化性: 38.12542 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: -1.0
• LOG S: -1.01
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5