7-(cyclopropylmethyl)-2-(pyrrolidine-1-carbonyl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one

• ChemBase编号: 443422
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2sccc2)c1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)N1CCCC1
• InChI: InChI=1S/C19H20N4O2S/c24-18(21-7-1-2-8-21)14-11-22-12-15(16-4-3-9-26-16)23(10-13-5-6-13)19(25)17(22)20-14/h3-4,9,11-13H,1-2,5-8,10H2
• InChIKey: CRYXLPLAHPUHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(pyrrolidine-1-carbonyl)-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(pyrrolidine-1-carbonyl)-6-(thiophen-2-yl)imidazo[1,2-a]pyrazin-8-one
• 别名: 7-(cyclopropylmethyl)-2-(pyrrolidin-1-ylcarbonyl)-6-(2-thienyl)imidazo[1,2-a]pyrazin-8(7H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0217323
• LogD (pH = 7.4): 2.0217326
• Log P: 2.0217326
• 摩尔折射率: 100.2229 cm^3
• 极化性: 37.25727 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.91
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4