1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[(pyrimidin-2-yl)amino]propan-1-one

• ChemBase编号: 227822
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CCNc2ncccn2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCNc1ncccn1
• InChI: InChI=1S/C18H22N4O3/c1-24-15-10-13-5-9-22(12-14(13)11-16(15)25-2)17(23)4-8-21-18-19-6-3-7-20-18/h3,6-7,10-11H,4-5,8-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: WQYVEXSJRGPIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[(pyrimidin-2-yl)amino]propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrimidin-2-ylamino)propan-1-one

登记号

• PubChem SID: 164283732
• PubChem CID: 53506504

理论计算性质

• Acid pKa: 15.503008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0022436
• LogD (pH = 7.4): 1.0056802
• Log P: 1.0057243
• 摩尔折射率: 96.1103 cm^3
• 极化性: 35.85236 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 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