1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea

• ChemBase编号: 195814
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: c1(c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)NC(=S)NC
• Canonical SMILES: CNC(=S)Nc1cc(OC)c(cc1Cc1nccc2c1cc(OC)c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O4S/c1-23-22(30)25-16-12-21(29-5)19(27-3)10-14(16)8-17-15-11-20(28-4)18(26-2)9-13(15)6-7-24-17/h6-7,9-12H,8H2,1-5H3,(H2,23,25,30)
• InChIKey: UTFCTLVGLGNVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea
• IUPAC传统名: 1-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-3-methylthiourea

登记号

• PubChem SID: 164251724
• PubChem CID: 1799447

理论计算性质

• Acid pKa: 9.299354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5430958
• LogD (pH = 7.4): 3.0772717
• Log P: 3.0977855
• 摩尔折射率: 121.9448 cm^3
• 极化性: 47.75089 Å^3
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 7
• 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