6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 844879
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCC)c1=O)c1c(Cl)cccc1)CC1CC1
• Canonical SMILES: CCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C20H21ClN4O2/c1-2-9-22-19(26)16-11-24-12-17(14-5-3-4-6-15(14)21)25(10-13-7-8-13)20(27)18(24)23-16/h3-6,11-13H,2,7-10H2,1H3,(H,22,26)
• InChIKey: VPCYNFGEVSQOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-N-propyl-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-N-propylimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-(cyclopropylmethyl)-8-oxo-N-propyl-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9627526
• LogD (pH = 7.4): 2.9627526
• Log P: 2.9627526
• 摩尔折射率: 104.9727 cm^3
• 极化性: 39.343544 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6