5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 865085
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C18H20N4O2/c1-12(8-14-11-19-6-7-20-14)21-18(23)17-10-13-9-15(24-3)4-5-16(13)22(17)2/h4-7,9-12H,8H2,1-3H3,(H,21,23)
• InChIKey: YRDQQJAANDMLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.074747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1565136
• LogD (pH = 7.4): 1.156518
• Log P: 1.156518
• 摩尔折射率: 91.2518 cm^3
• 极化性: 35.97086 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5