3,4,7-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 588650
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C18H20N4O/c1-10-5-6-11(2)16-15(10)12(3)17(22-16)18(23)21-13(4)14-7-8-19-9-20-14/h5-9,13,22H,1-4H3,(H,21,23)
• InChIKey: AKQIGNCTEWSAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[1-(4-pyrimidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.225575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.057766
• LogD (pH = 7.4): 3.057788
• Log P: 3.0577884
• 摩尔折射率: 91.3693 cm^3
• 极化性: 35.15565 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.07
• LOG S: -4.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3