N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 677758
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1cc(ncn1)O
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C19H22N4O2/c1-11-6-12(2)19-16(7-11)15(13(3)23-19)9-18(25)20-5-4-14-8-17(24)22-10-21-14/h6-8,10,23H,4-5,9H2,1-3H3,(H,20,25)(H,21,22,24)
• InChIKey: SAMMPEKOXCQAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.39
• LOG S: -3.71
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 98.1516 cm^3
• 极化性: 37.800854 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.733033
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.76323
• LogD (pH = 7.4): 2.7632134
• Log P: 2.7632332