6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 5454
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(cc(cc(c1)C)C)Cc1c(C(C)C)c(=O)[nH]c(=O)n1COCC
• Canonical SMILES: CCOCn1c(=O)[nH]c(=O)c(c1Cc1cc(C)cc(c1)C)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
• InChIKey: NVGVZWUORYLPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione
• 别名: 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL

登记号

• PubChem SID: 99444291; 160968882
• PubChem CID: 3457

理论计算性质

JChem

• Acid pKa: 10.23254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8006907
• LogD (pH = 7.4): 3.8000677
• Log P: 3.8006985
• 摩尔折射率: 95.4948 cm^3
• 极化性: 36.25214 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -3.85
• 溶解度: 4.63e-02 g/l

详细说明

DrugBank - DB07820

Drug information: experimental