2-{4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 531180
• 分子式: C25H32N6OS
• 平均质量: 464.62618
• 单一同位素质量: 464.23583067
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C25H32N6OS/c1-18(2)23-20(24(32)30-14-9-19(10-15-30)29-12-4-3-5-13-29)17-27-31(23)25-26-11-8-21(28-25)22-7-6-16-33-22/h6-8,11,16-19H,3-5,9-10,12-15H2,1-2H3
• InChIKey: BLJMIIBEUGFJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{5-isopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• 别名: 1'-({5-isopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• LogD (pH = 7.4): 1.7533894
• Log P: 3.886785
• 摩尔折射率: 133.2943 cm^3
• 极化性: 51.34056 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49366042

Provided by Chembridge

• Log P: 3.72
• LOG S: -5.18
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0