4-(4-methylphenyl)-5-(pyridin-4-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 820264
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccncc1)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)N1CCCC1
• InChI: InChI=1S/C20H20N4/c1-15-4-6-17(7-5-15)19-18(16-8-10-21-11-9-16)14-22-20(23-19)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3
• InChIKey: DNCCWUICGZOZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenyl)-5-(pyridin-4-yl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(4-methylphenyl)-5-(pyridin-4-yl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-(4-methylphenyl)-5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1707306
• LogD (pH = 7.4): 4.217773
• Log P: 4.218413
• 摩尔折射率: 97.4226 cm^3
• 极化性: 39.209423 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.7
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3