N-{2-[ethyl(methyl)amino]butyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 458438
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC(N(CC)C)CC
• Canonical SMILES: CCC(N(CC)C)CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-4-18(25(3)5-2)12-23-21(27)16-8-11-20-24-19(14-26(20)13-16)15-6-9-17(22)10-7-15/h6-11,13-14,18H,4-5,12H2,1-3H3,(H,23,27)
• InChIKey: RSIPSVCAOMCVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]butyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2-[ethyl(methyl)amino]butyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{2-[ethyl(methyl)amino]butyl}-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.222578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18759689
• LogD (pH = 7.4): 1.4398055
• Log P: 3.3241932
• 摩尔折射率: 106.6026 cm^3
• 极化性: 41.13506 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.68
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7