1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 788170
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12n(ccc2ccc(c1)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C16H16N4O/c1-11-8-18-14(9-17-11)10-19-16(21)13-4-3-12-5-6-20(2)15(12)7-13/h3-9H,10H2,1-2H3,(H,19,21)
• InChIKey: NQTRHJPZCBYSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]indole-6-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.775093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87195534
• LogD (pH = 7.4): 0.87197036
• Log P: 0.87197053
• 摩尔折射率: 80.3844 cm^3
• 极化性: 31.53578 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3