3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

• ChemBase编号: 577410
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-6-18(24)23-16-8-5-7-15(12-16)19(25)20-10-9-17-21-13(2)11-14(3)22-17/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: IFELMLBDXCLVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-butanamido-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide
• 别名: 3-(butyrylamino)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.772645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2430017
• LogD (pH = 7.4): 2.2437537
• Log P: 2.2437634
• 摩尔折射率: 98.794 cm^3
• 极化性: 36.739933 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.28
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7