4-(2,5-dimethylthiophen-3-yl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 819866
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C22H28N6OS/c1-14(2)26-8-10-27(11-9-26)21(29)19-13-24-28(16(19)4)22-23-7-6-20(25-22)18-12-15(3)30-17(18)5/h6-7,12-14H,8-11H2,1-5H3
• InChIKey: UVAYTYFQAVORNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylthiophen-3-yl)-2-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-yl)-2-[4-(4-isopropylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethyl-3-thienyl)-2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2744117
• LogD (pH = 7.4): 3.799542
• Log P: 4.0376353
• 摩尔折射率: 122.2516 cm^3
• 极化性: 46.375893 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3