6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 4836
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: C1(CCCCC1)Sc1c(C(C)C)c(=O)[nH]c(=O)n1COCC
• Canonical SMILES: CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
• InChIKey: JKXLRLDPSLZEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione
• 别名: 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 99443655; 160968268
• PubChem CID: 444706

理论计算性质

JChem

• Acid pKa: 9.875311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5436583
• LogD (pH = 7.4): 3.5422418
• Log P: 3.5436764
• 摩尔折射率: 98.1434 cm^3
• 极化性: 34.708645 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: 3.72
• LOG S: -3.38
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB07184

Drug information: experimental