N7-(3-methoxyphenyl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide

• ChemBase编号: 652969
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1cc(OC)ccc1)CC2)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-16(17(24)21(2)3)23-9-8-22(11-15(23)19-12)18(25)20-13-6-5-7-14(10-13)26-4/h5-7,10H,8-9,11H2,1-4H3,(H,20,25)
• InChIKey: ZIRCINPLQASALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N7-(3-methoxyphenyl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• IUPAC传统名: N7-(3-methoxyphenyl)-2,N3,N3-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• 别名: N~7~-(3-methoxyphenyl)-N~3~,N~3~,2-trimethyl-5,6-dihydroimidazo[1,2-a]pyrazine-3,7(8H)-dicarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.13

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.951981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22895855
• LogD (pH = 7.4): 0.2475324
• Log P: 0.2477759
• 摩尔折射率: 99.0172 cm^3
• 极化性: 36.55556 Å^3
• 极化表面积: 79.7 Å^2