2-{5-cyclopropyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 348898
• 分子式: C26H26N6O2S
• 平均质量: 486.58864
• 单一同位素质量: 486.1837951
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C26H26N6O2S/c1-34-22-6-3-2-5-21(22)30-12-14-31(15-13-30)25(33)19-17-28-32(24(19)18-8-9-18)26-27-11-10-20(29-26)23-7-4-16-35-23/h2-7,10-11,16-18H,8-9,12-15H2,1H3
• InChIKey: DPHBPZJIKGSULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.12622
• LogD (pH = 7.4): 4.1264524
• Log P: 4.1264553
• 摩尔折射率: 136.9108 cm^3
• 极化性: 52.021435 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -6.9
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5