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

• ChemBase编号: 431793
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c2c(cc1)cc(C(=O)NCc1ncc(nc1)C)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H18N4O/c1-3-21-7-6-13-8-14(4-5-16(13)21)17(22)20-11-15-10-18-12(2)9-19-15/h4-10H,3,11H2,1-2H3,(H,20,22)
• InChIKey: UYCOZAPEIQTBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.774984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2287632
• LogD (pH = 7.4): 1.2287784
• Log P: 1.2287785
• 摩尔折射率: 85.133 cm^3
• 极化性: 33.377464 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4