2-[methyl(pyridin-3-ylmethyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 856367
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c(c(c2c1cccc2)CCNC(=O)CN(Cc1cnccc1)C)C
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-17(18-7-3-4-8-19(18)23-15)9-11-22-20(25)14-24(2)13-16-6-5-10-21-12-16/h3-8,10,12,23H,9,11,13-14H2,1-2H3,(H,22,25)
• InChIKey: JEDPFBKYFOYLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
• 别名: N~2~-methyl-N~1~-[2-(2-methyl-1H-indol-3-yl)ethyl]-N~2~-(pyridin-3-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.537178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6953896
• LogD (pH = 7.4): 1.8271104
• Log P: 1.9031446
• 摩尔折射率: 100.8511 cm^3
• 极化性: 39.80842 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7