N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 717760
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C15H15N7OS/c23-14(12-8-22-4-3-17-7-13(22)21-12)19-5-10-9-24-15(20-10)11-6-16-1-2-18-11/h1-2,6,8-9,17H,3-5,7H2,(H,19,23)
• InChIKey: HWYPNNUJHAECSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6721785
• LogD (pH = 7.4): -0.62242025
• Log P: -0.5613776
• 摩尔折射率: 97.8332 cm^3
• 极化性: 33.99029 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4