N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide

• ChemBase编号: 557592
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(cc(nc1C)CCNC(=O)CC(=O)Nc1c(c(ccc1)C)C)O
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-4-6-15(12(11)2)22-18(25)10-16(23)19-8-7-14-9-17(24)21-13(3)20-14/h4-6,9H,7-8,10H2,1-3H3,(H,19,23)(H,22,25)(H,20,21,24)
• InChIKey: FDICZQUKNYITSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.980797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.583225
• LogD (pH = 7.4): 2.5832267
• Log P: 2.583238
• 摩尔折射率: 96.4393 cm^3
• 极化性: 35.670002 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.78
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 6