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

• ChemBase编号: 666438
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nc2n(cc(n(c2=O)CC2CC2)c2sccc2)c1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC1CC1)C
• InChI: InChI=1S/C18H20N4O3S/c1-20(6-7-23)17(24)13-10-21-11-14(15-3-2-8-26-15)22(9-12-4-5-12)18(25)16(21)19-13/h2-3,8,10-12,23H,4-7,9H2,1H3
• InChIKey: IGQPCZXMEWNDIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.925833
• LogD (pH = 7.4): 0.925833
• Log P: 0.925833
• 摩尔折射率: 98.9742 cm^3
• 极化性: 36.8008 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 6