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

• ChemBase编号: 192664
• 分子式: C24H25N3O4S
• 平均质量: 451.538
• 单一同位素质量: 451.1565773
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)C(C)C)O)C1c2c(cc3c(c2)OCO3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(=O)[nH]c(=S)n(c1O)c1ccc(cc1)C(C)C)cc1c(c2)OCO1
• InChI: InChI=1S/C24H25N3O4S/c1-13(2)14-4-6-16(7-5-14)27-23(29)20(22(28)25-24(27)32)21-17-11-19-18(30-12-31-19)10-15(17)8-9-26(21)3/h4-7,10-11,13,21,29H,8-9,12H2,1-3H3,(H,25,28,32)
• InChIKey: YFLDXUVFBYNOCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248574
• PubChem CID: 3343201

理论计算性质

• Acid pKa: 7.513855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1576967
• LogD (pH = 7.4): 3.9960682
• Log P: 4.048652
• 摩尔折射率: 135.3217 cm^3
• 极化性: 48.70569 Å^3
• 极化表面积: 74.27 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

• 简要说明: Z/E & Zwitterion
• 分类: Derivatives & analogs of Natural Compounds