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

• ChemBase编号: 602235
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: n1(c(c(cn1)C(=O)NCCC(=O)OCC)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H23N5O3S/c1-5-28-18(26)7-9-21-19(27)16-11-23-25(13(16)3)20-22-8-6-17(24-20)15-10-12(2)29-14(15)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,21,27)
• InChIKey: UGMQDINLBYGIQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.58379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4111457
• LogD (pH = 7.4): 3.4111545
• Log P: 3.411155
• 摩尔折射率: 112.4391 cm^3
• 极化性: 42.69078 Å^3
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.63
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 6