3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 841942
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(n2c(ccc2C)C)c(c(s1)C)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2sc(c(c2n2c(C)ccc2C)C)C)cc(=O)[nH]1
• InChI: InChI=1S/C20H24N4O2S/c1-11-6-7-12(2)24(11)18-13(3)14(4)27-19(18)20(26)21-9-8-16-10-17(25)23-15(5)22-16/h6-7,10H,8-9H2,1-5H3,(H,21,26)(H,22,23,25)
• InChIKey: DTCMDYAMLCSTGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethyl-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.704888
• LogD (pH = 7.4): 2.7000408
• Log P: 2.7049825
• 摩尔折射率: 120.3889 cm^3
• 极化性: 40.710583 Å^3
• 极化表面积: 75.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.288232
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.27
• LOG S: -4.8
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2