3-hexyl-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: 202115
• 分子式: C22H29N3O5S
• 平均质量: 447.54776
• 单一同位素质量: 447.18279204
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCCCCC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCCCCCn1c(=S)[nH]c(c(c1=O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O
• InChI: InChI=1S/C22H29N3O5S/c1-4-5-6-7-9-25-21(27)16(20(26)23-22(25)31)17-15-13(8-10-24(17)2)11-14-18(19(15)28-3)30-12-29-14/h11,17,26H,4-10,12H2,1-3H3,(H,23,31)
• InChIKey: BXKRTCJKFXGAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-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-hexyl-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: 164258025
• PubChem CID: 3823183

理论计算性质

• Acid pKa: 7.38872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5550895
• LogD (pH = 7.4): 2.9835846
• Log P: 3.115463
• 摩尔折射率: 130.8921 cm^3
• 极化性: 47.26195 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds