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

• ChemBase编号: 363633
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2cc(Cl)ccc2)c1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccc(c1)Cl)CC1CC1)C
• InChI: InChI=1S/C21H23ClN4O3/c1-24(8-9-29-2)20(27)17-12-25-13-18(15-4-3-5-16(22)10-15)26(11-14-6-7-14)21(28)19(25)23-17/h3-5,10,12-14H,6-9,11H2,1-2H3
• InChIKey: NUNFPLSRXSUTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2601228
• LogD (pH = 7.4): 2.2601228
• Log P: 2.2601228
• 摩尔折射率: 111.6403 cm^3
• 极化性: 41.890205 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.68
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7