7-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 506272
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H18N6O2/c1-10-20-12-3-2-11(6-13(12)21-10)7-16(24)22-4-5-23-14(17(18)25)8-19-15(23)9-22/h2-3,6,8H,4-5,7,9H2,1H3,(H2,18,25)(H,20,21)
• InChIKey: JBZLMWPZIZCKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.650285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.622344
• LogD (pH = 7.4): -0.86796486
• Log P: -0.8373114
• 摩尔折射率: 91.1104 cm^3
• 极化性: 35.346622 Å^3
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.65
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3