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

• ChemBase编号: 848154
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)cn2c(ncc2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2n(c1)ccn2)Cc1ccncc1
• InChI: InChI=1S/C19H19N5O2/c25-18-4-2-16(22-18)13-24(11-14-5-7-20-8-6-14)19(26)15-1-3-17-21-9-10-23(17)12-15/h1,3,5-10,12,16H,2,4,11,13H2,(H,22,25)/t16-/m0/s1
• InChIKey: UWTZHCLXZBAQKZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.798634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8631204
• LogD (pH = 7.4): -0.15296723
• Log P: -0.12702464
• 摩尔折射率: 97.223 cm^3
• 极化性: 36.359 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: -1.82
• LOG S: -0.2
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5