2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 819766
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c12n(c(cn1)CC(=O)NCC1CN(CC(C)C)CC1)cccc2C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)12-22-8-6-16(13-22)10-20-18(24)9-17-11-21-19-15(3)5-4-7-23(17)19/h4-5,7,11,14,16H,6,8-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: GQGTWCJWRKQPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.855756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6709104
• LogD (pH = 7.4): -0.9600978
• Log P: 1.5761518
• 摩尔折射率: 98.1951 cm^3
• 极化性: 37.311222 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.28
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6