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

• ChemBase编号: 382060
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H30N6O3/c1-5-10-28-11-13-29(14-12-28)23(31)20-16-26-30(17(20)2)24-25-9-8-21(27-24)19-15-18(32-3)6-7-22(19)33-4/h6-9,15-16H,5,10-14H2,1-4H3
• InChIKey: OHKQCXUANMJPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethoxyphenyl)-2-{5-methyl-4-[(4-propyl-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): 0.9630629
• LogD (pH = 7.4): 2.5046902
• Log P: 2.7560768
• 摩尔折射率: 128.0648 cm^3
• 极化性: 49.23563 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: 2.81
• LOG S: -3.11
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3