4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase编号: 219557
• 分子式: C19H21N3O6
• 平均质量: 387.38654
• 单一同位素质量: 387.14303541
• SMILES: c1(c(n(c(=O)[nH]c1=O)CC=C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(=O)c(c1[O-])C1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C19H21N3O6/c1-4-6-22-18(24)13(17(23)20-19(22)25)14-12-10(5-7-21(14)2)8-11-15(16(12)26-3)28-9-27-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,25)
• InChIKey: KEHQKKNZQJETFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC传统名: 4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-3H-pyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

登记号

• PubChem SID: 164275467
• PubChem CID: 16409457

理论计算性质

• Acid pKa: 7.299269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07024227
• LogD (pH = 7.4): 0.18093891
• Log P: 0.3457519
• 摩尔折射率: 130.5555 cm^3
• 极化性: 37.859768 Å^3
• 极化表面积: 104.6 Å^2
• 可自由旋转的化学键: 4
• 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