ethyl 2-[2-({1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 382108
• 分子式: C23H24N6O3S2
• 平均质量: 496.60506
• 单一同位素质量: 496.13513066
• SMILES: n1(c(c(cn1)C(=O)NCCc1nc(cs1)C(=O)OCC)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H24N6O3S2/c1-5-32-22(31)19-12-33-20(27-19)7-9-24-21(30)17-11-26-29(14(17)3)23-25-8-6-18(28-23)16-10-13(2)34-15(16)4/h6,8,10-12H,5,7,9H2,1-4H3,(H,24,30)
• InChIKey: PYQWJXISTJVALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazol-4-yl}formamido)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.585339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4330273
• LogD (pH = 7.4): 4.433037
• Log P: 4.4330373
• 摩尔折射率: 132.3867 cm^3
• 极化性: 50.085445 Å^3
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.87
• LOG S: -8.04
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 7