3-butyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 198919
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCCC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCCCn1c(=S)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C20H25N3O5S/c1-4-5-7-23-19(25)14(18(24)21-20(23)29)15-13-11(6-8-22(15)2)9-12-16(17(13)26-3)28-10-27-12/h9,15,24H,4-8,10H2,1-3H3,(H,21,29)
• InChIKey: QBOMMHAXNJNCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 3-butyl-6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164254829
• PubChem CID: 3532918

理论计算性质

• Acid pKa: 7.401923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6663837
• LogD (pH = 7.4): 2.1031914
• Log P: 2.231864
• 摩尔折射率: 121.6901 cm^3
• 极化性: 43.588734 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds