4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 356338
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C26H28N4O/c1-18-6-2-3-10-22(18)23-17-28-25(21-9-5-13-27-16-21)29-24(23)19-11-14-30(15-12-19)26(31)20-7-4-8-20/h2-3,5-6,9-10,13,16-17,19-20H,4,7-8,11-12,14-15H2,1H3
• InChIKey: QZNCTSKABULZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-cyclobutanecarbonylpiperidin-4-yl)-5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(cyclobutylcarbonyl)-4-piperidinyl]-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3857694
• LogD (pH = 7.4): 4.394372
• Log P: 4.394483
• 摩尔折射率: 132.7431 cm^3
• 极化性: 48.85741 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -5.33
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4