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

• ChemBase编号: 718561
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12c(nc(c1)CCC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CCc1nc2n(c1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c27-20-6-4-18(24-20)15-26(13-16-8-10-22-11-9-16)21(28)7-5-17-14-25-12-2-1-3-19(25)23-17/h1-3,8-12,14,18H,4-7,13,15H2,(H,24,27)/t18-/m0/s1
• InChIKey: LERIHDYWKKNFFP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.93312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67735523
• LogD (pH = 7.4): 0.14263374
• Log P: 0.17162538
• 摩尔折射率: 105.4516 cm^3
• 极化性: 40.24505 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.25
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7