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

• ChemBase编号: 637195
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C21H26N6O2S/c1-15-13-22-21(24-19(15)18-5-4-12-30-18)27-16(2)17(14-23-27)20(28)26-8-6-25(7-9-26)10-11-29-3/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: JCFZVMLVEHMNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2680485
• LogD (pH = 7.4): 2.3662567
• Log P: 2.435683
• 摩尔折射率: 118.8404 cm^3
• 极化性: 45.326828 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: 2.59
• LOG S: -3.2
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5