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

• ChemBase编号: 437131
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O3/c1-19-8-9-20-17(24)14-10-23-11-15(22(2)18(25)16(23)21-14)12-4-6-13(26-3)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,24)
• InChIKey: YJBAZCSIJDUBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0062559
• LogD (pH = 7.4): -1.9686759
• Log P: 0.1767256
• 摩尔折射率: 98.1409 cm^3
• 极化性: 36.71412 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.29
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6