N-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 227346
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: N1(C(=O)c2cc(Nc3nc(cc(n3)C)C)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc(c1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C24H26N4O3/c1-15-10-16(2)26-24(25-15)27-20-7-5-6-18(11-20)23(29)28-9-8-17-12-21(30-3)22(31-4)13-19(17)14-28/h5-7,10-13H,8-9,14H2,1-4H3,(H,25,26,27)
• InChIKey: SPXYPLLDLIYFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4,6-dimethylpyrimidin-2-amine

登记号

• PubChem SID: 164283256
• PubChem CID: 71754476

理论计算性质

• Acid pKa: 13.014311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1661189
• LogD (pH = 7.4): 3.1780438
• Log P: 3.178199
• 摩尔折射率: 120.0579 cm^3
• 极化性: 45.050674 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 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