N-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide

• ChemBase编号: 317441
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc(nc1)NCCNC(=O)C)c1ccc(cc1)C)c1cocc1
• Canonical SMILES: CC(=O)NCCNc1ncc(c(n1)c1ccc(cc1)C)c1cocc1
• InChI: InChI=1S/C19H20N4O2/c1-13-3-5-15(6-4-13)18-17(16-7-10-25-12-16)11-22-19(23-18)21-9-8-20-14(2)24/h3-7,10-12H,8-9H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: FZPJMXKUROYABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-(furan-3-yl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide
• 别名: N-(2-{[5-(3-furyl)-4-(4-methylphenyl)pyrimidin-2-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5518992
• LogD (pH = 7.4): 2.557064
• Log P: 2.5571303
• 摩尔折射率: 97.7107 cm^3
• 极化性: 38.80581 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.01
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6