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

• ChemBase编号: 563404
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H30N6O4/c1-17-20(23(31)29-11-9-28(10-12-29)13-14-32-2)16-26-30(17)24-25-8-7-21(27-24)19-15-18(33-3)5-6-22(19)34-4/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: UAPBDRHYBNBPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.6621363
• LogD (pH = 7.4): 1.7603449
• Log P: 1.8297709
• 摩尔折射率: 129.8357 cm^3
• 极化性: 49.935966 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.23
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 5