6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 383723
• 分子式: C22H25ClN4O2
• 平均质量: 412.9125
• 单一同位素质量: 412.16660374
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)c1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)C)C
• InChI: InChI=1S/C22H25ClN4O2/c1-14(2)10-25(3)21(28)18-12-26-13-19(16-5-4-6-17(23)9-16)27(11-15-7-8-15)22(29)20(26)24-18/h4-6,9,12-15H,7-8,10-11H2,1-3H3
• InChIKey: LMYCAWMMTYZXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-methyl-N-(2-methylpropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(3-chlorophenyl)-7-(cyclopropylmethyl)-N-isobutyl-N-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5514014
• LogD (pH = 7.4): 3.5514014
• Log P: 3.5514014
• 摩尔折射率: 114.341 cm^3
• 极化性: 43.00571 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.1
• LOG S: -4.86
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6