1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 732341
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C17H18N4O/c1-11-8-19-13(9-18-11)10-20-17(22)16-12(2)14-6-4-5-7-15(14)21(16)3/h4-9H,10H2,1-3H3,(H,20,22)
• InChIKey: KPJHLFMRNDLDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]indole-2-carboxamide
• 别名: 1,3-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.327978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3053778
• LogD (pH = 7.4): 1.3053929
• Log P: 1.3053931
• 摩尔折射率: 85.3031 cm^3
• 极化性: 33.306488 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: 1.32
• LOG S: -2.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3