N-butyl-3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 384981
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(c2c(F)cccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC(C1)c1ccccc1F)cccc2)C
• InChI: InChI=1S/C24H29FN4O/c1-3-4-13-27(2)24(30)23-21(29-14-8-7-11-22(29)26-23)17-28-15-12-18(16-28)19-9-5-6-10-20(19)25/h5-11,14,18H,3-4,12-13,15-17H2,1-2H3
• InChIKey: PFLZCHURBSPDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0965732
• LogD (pH = 7.4): 2.8698106
• Log P: 3.6759653
• 摩尔折射率: 119.054 cm^3
• 极化性: 44.505016 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 3.77
• LOG S: -4.32
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5