4-(2-methoxyphenyl)-2-[5-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 608938
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H24N6O2/c1-15-17(20(28)26-12-10-25(2)11-13-26)14-23-27(15)21-22-9-8-18(24-21)16-6-4-5-7-19(16)29-3/h4-9,14H,10-13H2,1-3H3
• InChIKey: WQWSWAUQGZBLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-[5-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-[5-methyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2-methoxyphenyl)-2-{5-methyl-4-[(4-methyl-1-piperazinyl)carbonyl]-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): 0.7866669
• LogD (pH = 7.4): 1.951194
• Log P: 2.0344176
• 摩尔折射率: 112.329 cm^3
• 极化性: 43.033306 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.52
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3