N-cyclobutyl-7-(cyclopropylmethyl)-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 491405
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC2CCC2)c1=O)c1sccc1)CC1CC1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)NC1CCC1
• InChI: InChI=1S/C19H20N4O2S/c24-18(20-13-3-1-4-13)14-10-22-11-15(16-5-2-8-26-16)23(9-12-6-7-12)19(25)17(22)21-14/h2,5,8,10-13H,1,3-4,6-7,9H2,(H,20,24)
• InChIKey: DPTFHISKLZZVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-7-(cyclopropylmethyl)-8-oxo-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclobutyl-7-(cyclopropylmethyl)-8-oxo-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-cyclobutyl-7-(cyclopropylmethyl)-8-oxo-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.302392
• LogD (pH = 7.4): 2.302392
• Log P: 2.3023922
• 摩尔折射率: 99.5974 cm^3
• 极化性: 37.25738 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.7
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 5