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

• ChemBase编号: 202060
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)CC)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C([NH+](CC2)C)c1c(=O)[nH]c(=S)n(c1[O-])CC
• InChI: InChI=1S/C18H21N3O5S/c1-4-21-17(23)12(16(22)19-18(21)27)13-11-9(5-6-20(13)2)7-10-14(15(11)24-3)26-8-25-10/h7,13,23H,4-6,8H2,1-3H3,(H,19,22,27)
• InChIKey: FALYYNBPSNPBRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257970
• PubChem CID: 3719239

理论计算性质

• Acid pKa: 7.3416386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6807209
• LogD (pH = 7.4): 1.0183976
• Log P: 1.1613349
• 摩尔折射率: 134.1323 cm^3
• 极化性: 39.567303 Å^3
• 极化表面积: 87.53 Å^2
• 可自由旋转的化学键: 3
• 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