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

• ChemBase编号: 200004
• 分子式: C19H21N3O5S
• 平均质量: 403.45214
• 单一同位素质量: 403.12019179
• SMILES: c1(c(n(c(=S)[nH]c1=O)CC=C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: C=CCn1c(=S)[nH]c(=O)c(c1O)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C19H21N3O5S/c1-4-6-22-18(24)13(17(23)20-19(22)28)14-12-10(5-7-21(14)2)8-11-15(16(12)25-3)27-9-26-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,28)
• InChIKey: GAIAWCIKELXUFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255914
• PubChem CID: 3697720

理论计算性质

• Acid pKa: 7.35438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0334562
• LogD (pH = 7.4): 1.3875738
• Log P: 1.526822
• 摩尔折射率: 116.9792 cm^3
• 极化性: 41.507664 Å^3
• 极化表面积: 83.5 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

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