N-[2-(diethylamino)ethyl]-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 673610
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)CCN(CC)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-23(6-2)12-13-24(7-3)20(26)17-14-21-18(22-19(17)25)16-10-8-15(4)9-11-16/h8-11,14H,5-7,12-13H2,1-4H3,(H,21,22,25)
• InChIKey: ISGOZSLRTJICGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.794106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92169553
• LogD (pH = 7.4): 2.5733573
• Log P: 4.088261
• 摩尔折射率: 116.6057 cm^3
• 极化性: 40.282555 Å^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.14