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

• ChemBase编号: 606506
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-19-13(9-18-11)10-20-17(22)16-6-12-4-5-14(23-3)7-15(12)21(16)2/h4-9H,10H2,1-3H3,(H,20,22)
• InChIKey: AKPIZESRJCTSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.728675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6342852
• LogD (pH = 7.4): 0.63430023
• Log P: 0.6343004
• 摩尔折射率: 86.7251 cm^3
• 极化性: 34.050095 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.78
• LOG S: -2.13
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4