[1-(4-fluorophenyl)ethyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 719950
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(c(n2c(n1)cccc2)CN(C(c1ccc(cc1)F)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H25FN4O/c1-16(17-8-10-18(23)11-9-17)25(2)15-19-21(22(28)26-12-5-6-13-26)24-20-7-3-4-14-27(19)20/h3-4,7-11,14,16H,5-6,12-13,15H2,1-2H3
• InChIKey: RKDVZBGRRRUWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)ethyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: [1-(4-fluorophenyl)ethyl](methyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: 1-(4-fluorophenyl)-N-methyl-N-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9020699
• LogD (pH = 7.4): 2.5785792
• Log P: 2.9943376
• 摩尔折射率: 109.6452 cm^3
• 极化性: 40.89767 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5