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

• ChemBase编号: 199842
• 分子式: C28H25N3O5S
• 平均质量: 515.5802
• 单一同位素质量: 515.15149192
• SMILES: c1(c(n(c(=S)n(c1=O)c1ccccc1)c1ccccc1)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1c(O)n(c2ccccc2)c(=S)n(c1=O)c1ccccc1
• InChI: InChI=1S/C28H25N3O5S/c1-29-14-13-17-15-20-24(36-16-35-20)25(34-2)21(17)23(29)22-26(32)30(18-9-5-3-6-10-18)28(37)31(27(22)33)19-11-7-4-8-12-19/h3-12,15,23,32H,13-14,16H2,1-2H3
• InChIKey: VOWKXFVMJSYVSO-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}-1,3-diphenyl-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}-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164255752
• PubChem CID: 3725843

理论计算性质

• Acid pKa: 7.6101055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9156473
• LogD (pH = 7.4): 4.621462
• Log P: 4.682243
• 摩尔折射率: 152.2684 cm^3
• 极化性: 55.36474 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds