2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine

• ChemBase编号: 783948
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C27H30N6O2/c1-18(2)25-21(17-29-33(25)27-28-10-9-22(30-27)24-6-5-15-35-24)26(34)32-13-11-31(12-14-32)23-8-7-19(3)16-20(23)4/h5-10,15-18H,11-14H2,1-4H3
• InChIKey: OVMKZZBRLABSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-isopropylpyrazol-1-yl}-4-(furan-2-yl)pyrimidine
• 别名: 2-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-5-isopropyl-1H-pyrazol-1-yl)-4-(2-furyl)pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.84
• 极化表面积: 80.29 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0427585
• LogD (pH = 7.4): 5.0576015
• Log P: 5.0577936
• 摩尔折射率: 137.8332 cm^3
• 极化性: 51.968357 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5