N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 523029
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-4-18(24)23-15-5-7-16(8-6-15)26-12-19(25)20-10-9-17-21-13(2)11-14(3)22-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: QEGNWAZJKXIVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.339025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5812719
• LogD (pH = 7.4): 1.5820247
• Log P: 1.5820343
• 摩尔折射率: 99.4846 cm^3
• 极化性: 37.6464 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.8
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8