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

• ChemBase编号: 661964
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H30N6O2/c1-19-22(26(34)32-15-10-21(11-16-32)31-13-5-2-6-14-31)18-29-33(19)27-28-12-9-23(30-27)25-17-20-7-3-4-8-24(20)35-25/h3-4,7-9,12,17-18,21H,2,5-6,10-11,13-16H2,1H3
• InChIKey: JPDHANSMQKDLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09267871
• LogD (pH = 7.4): 1.1643319
• Log P: 3.3012662
• 摩尔折射率: 136.1274 cm^3
• 极化性: 53.397907 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.6
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4