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

• ChemBase编号: 619593
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C)OC
• InChI: InChI=1S/C22H26N6O3/c1-15-18(21(29)27-11-9-26(2)10-12-27)14-24-28(15)22-23-8-7-19(25-22)17-13-16(30-3)5-6-20(17)31-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: KSHCTTCTFFSSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6289957
• LogD (pH = 7.4): 1.7935228
• Log P: 1.8767464
• 摩尔折射率: 118.7922 cm^3
• 极化性: 45.554573 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.29
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3