5-(2-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 618752
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)C2COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)C1CCOC1
• InChI: InChI=1S/C26H28N4O2/c1-18-5-2-3-7-22(18)23-15-28-25(19-8-11-27-12-9-19)29-24(23)20-6-4-13-30(16-20)26(31)21-10-14-32-17-21/h2-3,5,7-9,11-12,15,20-21H,4,6,10,13-14,16-17H2,1H3
• InChIKey: OGZLTUCJAATVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-4-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(2-methylphenyl)-2-(4-pyridinyl)-4-[1-(tetrahydro-3-furanylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4323256
• LogD (pH = 7.4): 3.4349058
• Log P: 3.4349387
• 摩尔折射率: 134.5846 cm^3
• 极化性: 49.516506 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.08
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4