4-(4-ethoxy-3-methylphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}butanamide

• ChemBase编号: 660548
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H28N4O3/c1-4-27-17-9-8-16(12-14(17)2)6-5-7-18(25)21-10-11-22-20-23-15(3)13-19(26)24-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,21,25)(H2,22,23,24,26)
• InChIKey: WHCFSEPFMVXXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 9.102016
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.117644
• LogD (pH = 7.4): 2.1440434
• Log P: 2.1521173
• 摩尔折射率: 106.3127 cm^3
• 极化性: 40.028072 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 10