(2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 632906
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](C(=O)N)CCC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C24H34N6O2/c25-23(31)19-9-6-11-29(19)17-20-22(26-21-10-4-5-12-30(20)21)24(32)28-15-13-27(14-16-28)18-7-2-1-3-8-18/h4-5,10,12,18-19H,1-3,6-9,11,13-17H2,(H2,25,31)/t19-/m0/s1
• InChIKey: PFUPLTAAIHVCGY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-({2-[(4-cyclohexyl-1-piperazinyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.599487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1292174
• LogD (pH = 7.4): 0.553126
• Log P: 1.2399746
• 摩尔折射率: 125.1138 cm^3
• 极化性: 47.670715 Å^3
• 极化表面积: 87.18 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.89
• 极化表面积: 87.18 Å^2
• 可自由旋转的化学键: 5