6-(4-fluorophenyl)-7-methyl-8-oxo-N-[(1s,4s)-4-aminocyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 362021
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN5O2/c1-25-17(12-2-4-13(21)5-3-12)11-26-10-16(24-18(26)20(25)28)19(27)23-15-8-6-14(22)7-9-15/h2-5,10-11,14-15H,6-9,22H2,1H3,(H,23,27)/t14-,15+
• InChIKey: IVVKJWFIPVJPNS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-[(1s,4s)-4-aminocyclohexyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-[(1s,4s)-4-aminocyclohexyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(cis-4-aminocyclohexyl)-6-(4-fluorophenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.049367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8756182
• LogD (pH = 7.4): -1.4223448
• Log P: 1.1471725
• 摩尔折射率: 103.5109 cm^3
• 极化性: 38.67108 Å^3
• 极化表面积: 93.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.88
• 极化表面积: 94.42 Å^2