2-[4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 223743
• 分子式: C20H25N5O5S
• 平均质量: 447.508
• 单一同位素质量: 447.15763993
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O5S/c1-23-7-4-14-15(12-23)16(28-2)17-18(30-13-29-17)19(14)31(26,27)25-10-8-24(9-11-25)20-21-5-3-6-22-20/h3,5-6H,4,7-13H2,1-2H3
• InChIKey: PTPXCJOTTWUOCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-(4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperazin-1-yl)pyrimidine

登记号

• PubChem SID: 164279653
• PubChem CID: 49652457

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.42746377
• LogD (pH = 7.4): 0.9537794
• Log P: 0.96699166
• 摩尔折射率: 115.2506 cm^3
• 极化性: 44.35383 Å^3
• 极化表面积: 97.33 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