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

• ChemBase编号: 364616
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C)OC
• InChI: InChI=1S/C24H28N6O3/c1-28-10-12-29(13-11-28)23(31)19-15-26-30(22(19)16-4-5-16)24-25-9-8-20(27-24)18-14-17(32-2)6-7-21(18)33-3/h6-9,14-16H,4-5,10-13H2,1-3H3
• InChIKey: GEJQBOYZVVZYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-methyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0628341
• LogD (pH = 7.4): 2.219145
• Log P: 2.300516
• 摩尔折射率: 125.9856 cm^3
• 极化性: 48.50751 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4