4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 422242
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2/c24-16-8-10-22(13-16)12-14-4-6-15(7-5-14)19(25)21-18-11-20-17-3-1-2-9-23(17)18/h4-7,11,16,24H,1-3,8-10,12-13H2,(H,21,25)/t16-/m0/s1
• InChIKey: BXWNHYMVFLYJFF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.902316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2711499
• LogD (pH = 7.4): 0.119873054
• Log P: 1.2537607
• 摩尔折射率: 98.0349 cm^3
• 极化性: 36.85464 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4