N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 760190
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C(c1ccncn1)C)C)c([nH]2)C
• InChI: InChI=1S/C20H24N4O/c1-12-8-13(2)20-17(9-12)16(14(3)23-20)10-19(25)24(5)15(4)18-6-7-21-11-22-18/h6-9,11,15,23H,10H2,1-5H3
• InChIKey: KIXOFGQXNWYKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-[1-(4-pyrimidinyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0277464
• LogD (pH = 7.4): 3.0277684
• Log P: 3.0277686
• 摩尔折射率: 100.5484 cm^3
• 极化性: 39.054493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4