N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 621902
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H23FN4O/c1-15-4-9-20-24-18(14-26(20)13-15)21(27)23-12-19(25-10-2-3-11-25)16-5-7-17(22)8-6-16/h4-9,13-14,19H,2-3,10-12H2,1H3,(H,23,27)
• InChIKey: RVGCTJNSSTVZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.651462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99235624
• LogD (pH = 7.4): 2.6719184
• Log P: 3.0845215
• 摩尔折射率: 104.64 cm^3
• 极化性: 38.98402 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5