N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 842516
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4O/c1-11-5-6-16-14(9-11)12(2)17(21-16)18(23)22(4)13(3)15-7-8-19-10-20-15/h5-10,13,21H,1-4H3
• InChIKey: MUVAJYLSQJVXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-[1-(4-pyrimidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7680209
• LogD (pH = 7.4): 2.7680426
• Log P: 2.768043
• 摩尔折射率: 91.2248 cm^3
• 极化性: 35.23403 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.48
• LOG S: -1.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3