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

• ChemBase编号: 413896
• 分子式: C22H22N6O4S2
• 平均质量: 498.57788
• 单一同位素质量: 498.11439521
• SMILES: n1(c(c(cn1)C(=O)NCCc1nc(cs1)C(=O)OCC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCCc1scc(n1)C(=O)OCC
• InChI: InChI=1S/C22H22N6O4S2/c1-3-32-21(30)16-13-34-19(26-16)7-9-23-20(29)14-11-25-28(17(14)12-31-2)22-24-8-6-15(27-22)18-5-4-10-33-18/h4-6,8,10-11,13H,3,7,9,12H2,1-2H3,(H,23,29)
• InChIKey: AUBANFJVCTYROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036566
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.734236
• LogD (pH = 7.4): 2.7342374
• Log P: 2.7342381
• 摩尔折射率: 128.3531 cm^3
• 极化性: 49.214752 Å^3
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.66
• LOG S: -6.78
• 极化表面积: 121.12 Å^2
• 可自由旋转的化学键: 8