N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 663097
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-11-8-12(2)17-16(9-11)15(5)18(23-17)19(25)21-6-7-24-14(4)10-13(3)22-20(24)26/h8-10,23H,6-7H2,1-5H3,(H,21,25)
• InChIKey: WJLMTAJWVDUEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4704814
• LogD (pH = 7.4): 2.4704819
• Log P: 2.4704819
• 摩尔折射率: 104.4228 cm^3
• 极化性: 39.35927 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4