2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 571342
• 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(OC)cccc3)ccn2)nc1)COC)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H34N6O3/c1-35-19-24-22(26(34)32-16-11-20(12-17-32)31-14-6-3-7-15-31)18-29-33(24)27-28-13-10-23(30-27)21-8-4-5-9-25(21)36-2/h4-5,8-10,13,18,20H,3,6-7,11-12,14-17,19H2,1-2H3
• InChIKey: MIRUQPSHTDZPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• 别名: 1'-({5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-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): -0.72759503
• LogD (pH = 7.4): 0.5477488
• Log P: 2.660687
• 摩尔折射率: 140.1669 cm^3
• 极化性: 54.12081 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.94
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5