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

• ChemBase编号: 582622
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2n(cc(n(c2=O)CC=C)c2ccc(cc2)OC)c1)C(=O)N(C(C)C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C(C)C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3/c1-6-11-25-18(15-7-9-16(28-5)10-8-15)13-24-12-17(22-19(24)21(25)27)20(26)23(4)14(2)3/h6-10,12-14H,1,11H2,2-5H3
• InChIKey: ZBVFOHCNLMWLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)-N-(propan-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-isopropyl-6-(4-methoxyphenyl)-N-methyl-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-N-isopropyl-6-(4-methoxyphenyl)-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): 2.2694378
• LogD (pH = 7.4): 2.2694378
• Log P: 2.2694378
• 摩尔折射率: 108.6433 cm^3
• 极化性: 40.45047 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6