N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 531978
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C14H18N4O2S/c1-20-11(12-3-2-6-21-12)7-16-14(19)10-9-18-5-4-15-8-13(18)17-10/h2-3,6,9,11,15H,4-5,7-8H2,1H3,(H,16,19)
• InChIKey: SLRNHIGAJVBKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46224186
• LogD (pH = 7.4): 0.5876842
• Log P: 0.64875495
• 摩尔折射率: 80.3348 cm^3
• 极化性: 30.739372 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.93
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5