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

• ChemBase编号: 548778
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C22H28N6O2S/c1-15-13-18(17(3)31-15)20-5-6-23-22(25-20)28-16(2)19(14-24-28)21(29)27-9-7-26(8-10-27)11-12-30-4/h5-6,13-14H,7-12H2,1-4H3
• InChIKey: JLPHMNCQCQRXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0496423
• LogD (pH = 7.4): 3.147851
• Log P: 3.217277
• 摩尔折射率: 124.1277 cm^3
• 极化性: 47.076374 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 2.88
• LOG S: -3.62
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5