N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 664659
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C17H17N5OS/c23-17(14-11-22-8-7-18-10-16(22)21-14)20-9-12-4-5-15(24-12)13-3-1-2-6-19-13/h1-6,11,18H,7-10H2,(H,20,23)
• InChIKey: WKDWFWNPROSXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.132886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33448476
• LogD (pH = 7.4): 1.38699
• Log P: 1.4480727
• 摩尔折射率: 92.0125 cm^3
• 极化性: 36.372257 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4