7-(1-methyl-1H-indole-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 330802
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: NC(=O)c1cnc2n1CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H17N5O2/c1-20-12-5-3-2-4-11(12)8-13(20)17(24)21-6-7-22-14(16(18)23)9-19-15(22)10-21/h2-5,8-9H,6-7,10H2,1H3,(H2,18,23)
• InChIKey: QPRCSTYRDASKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.012880346
• LogD (pH = 7.4): 0.015266393
• Log P: 0.01563951
• 摩尔折射率: 89.5685 cm^3
• 极化性: 34.175415 Å^3
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.32
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 2