N-[1-(1H-indol-2-yl)ethyl]-N,5,6-trimethylpyridine-3-carboxamide

• ChemBase编号: 693190
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1cc(c(nc1)C)C)C)C
• Canonical SMILES: CC(N(C(=O)c1cnc(c(c1)C)C)C)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-12-9-16(11-20-13(12)2)19(23)22(4)14(3)18-10-15-7-5-6-8-17(15)21-18/h5-11,14,21H,1-4H3
• InChIKey: AFRNUDOESBMWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,5,6-trimethylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N,5,6-trimethylpyridine-3-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N,5,6-trimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7831626
• LogD (pH = 7.4): 2.857132
• Log P: 2.8581686
• 摩尔折射率: 92.401 cm^3
• 极化性: 36.142998 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.35
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3