2-(4-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 500658
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O/c21-15-4-1-13(2-5-15)18-12-25-11-14(3-10-19(25)24-18)20(26)23-17-8-6-16(22)7-9-17/h1-5,10-12,16-17H,6-9,22H2,(H,23,26)/t16-,17+
• InChIKey: BILJHQPXWIWYQP-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(cis-4-aminocyclohexyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.343734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8991031
• LogD (pH = 7.4): -0.25727758
• Log P: 2.3153136
• 摩尔折射率: 99.2333 cm^3
• 极化性: 38.562412 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 3