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

• ChemBase编号: 574289
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12n(cc(n(c2=O)CC2CC2)c2ccc(cc2)OC)cc(n1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C19H20N4O3/c1-20-18(24)15-10-22-11-16(13-5-7-14(26-2)8-6-13)23(9-12-3-4-12)19(25)17(22)21-15/h5-8,10-12H,3-4,9H2,1-2H3,(H,20,24)
• InChIKey: OOEQNXYYTKWSQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3217063
• LogD (pH = 7.4): 1.3217062
• Log P: 1.3217063
• 摩尔折射率: 97.3585 cm^3
• 极化性: 36.300392 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5