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

• ChemBase编号: 739246
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N6O3/c1-17-20(22(30)28-11-9-27(10-12-28)13-14-31-2)16-25-29(17)23-24-8-7-21(26-23)18-5-4-6-19(15-18)32-3/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: DQVLVGKTMJDUJC-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}-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-(4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8198075
• LogD (pH = 7.4): 1.9180161
• Log P: 1.9874423
• 摩尔折射率: 123.3725 cm^3
• 极化性: 47.40689 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.47
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5