ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-amido}piperidine-1-carboxylate

• ChemBase编号: 593857
• 分子式: C23H28N6O3S
• 平均质量: 468.57182
• 单一同位素质量: 468.19435979
• SMILES: n1(c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H28N6O3S/c1-5-32-23(31)28-10-7-17(8-11-28)26-21(30)19-13-25-29(15(19)3)22-24-9-6-20(27-22)18-12-14(2)33-16(18)4/h6,9,12-13,17H,5,7-8,10-11H2,1-4H3,(H,26,30)
• InChIKey: BRTQEQDCGOFPRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.696214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4232473
• LogD (pH = 7.4): 3.4232562
• Log P: 3.4232564
• 摩尔折射率: 128.2319 cm^3
• 极化性: 48.626038 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -7.72
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4