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

• ChemBase编号: 541159
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C25H30N6O3/c1-4-29-11-13-30(14-12-29)24(32)20-16-27-31(23(20)17-5-6-17)25-26-10-9-21(28-25)19-15-18(33-2)7-8-22(19)34-3/h7-10,15-17H,4-6,11-14H2,1-3H3
• InChIKey: BEVPWLDOSXHWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-ethyl-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): 1.1691601
• LogD (pH = 7.4): 2.5179741
• Log P: 2.6573238
• 摩尔折射率: 130.7342 cm^3
• 极化性: 50.348022 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: 2.73
• LOG S: -3.44
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4