1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-6-carboxamide

• ChemBase编号: 747203
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCNc1cccnc1
• InChI: InChI=1S/C17H18N4O/c1-21-10-6-13-4-5-14(11-16(13)21)17(22)20-9-8-19-15-3-2-7-18-12-15/h2-7,10-12,19H,8-9H2,1H3,(H,20,22)
• InChIKey: VAXKKQGKNCHERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(pyridin-3-ylamino)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(3-pyridinylamino)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.970833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1503655
• LogD (pH = 7.4): 1.4214453
• Log P: 1.4268268
• 摩尔折射率: 88.1422 cm^3
• 极化性: 33.658066 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.85
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5