3,5,7-trimethyl-N-{3-[(pyridin-3-yl)amino]propyl}-1H-indole-2-carboxamide

• ChemBase编号: 382482
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCCNc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-13-10-14(2)18-17(11-13)15(3)19(24-18)20(25)23-9-5-8-22-16-6-4-7-21-12-16/h4,6-7,10-12,22,24H,5,8-9H2,1-3H3,(H,23,25)
• InChIKey: GCUJMAHBBHPRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{3-[(pyridin-3-yl)amino]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[3-(pyridin-3-ylamino)propyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[3-(3-pyridinylamino)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.414177
• LogD (pH = 7.4): 2.716987
• Log P: 2.7233758
• 摩尔折射率: 103.112 cm^3
• 极化性: 39.042614 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.16
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6