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

• ChemBase编号: 687439
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1)OC
• InChI: InChI=1S/C27H34N6O3/c1-19-23(26(34)32-15-10-20(11-16-32)31-13-5-4-6-14-31)18-29-33(19)27-28-12-9-24(30-27)22-17-21(35-2)7-8-25(22)36-3/h7-9,12,17-18,20H,4-6,10-11,13-16H2,1-3H3
• InChIKey: RUAGPMQTNDXPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4871458
• LogD (pH = 7.4): 0.7698648
• Log P: 2.906799
• 摩尔折射率: 140.3352 cm^3
• 极化性: 54.031425 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.26
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4