7-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 602931
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c1(n2c(nc1)CN(C(=O)CCC(=O)Nc1c(SC)cccc1)CC2)C(=O)N
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H21N5O3S/c1-27-14-5-3-2-4-12(14)21-16(24)6-7-17(25)22-8-9-23-13(18(19)26)10-20-15(23)11-22/h2-5,10H,6-9,11H2,1H3,(H2,19,26)(H,21,24)
• InChIKey: PWXJUZICMNQILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(4-{[2-(methylthio)phenyl]amino}-4-oxobutanoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2221299
• LogD (pH = 7.4): -0.19396645
• Log P: -0.19359232
• 摩尔折射率: 104.9668 cm^3
• 极化性: 39.085472 Å^3
• 极化表面积: 110.32 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: 2
• Log P: 0.17
• LOG S: -3.48
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6