(Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-4-yl]methenimine oxide

• ChemBase编号: 187553
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12n(c(=O)ccc1c(/C=[N+](/c1ccc(N(C)C)cc1)\[O-])nc(n2)NC)C
• Canonical SMILES: CNc1nc(/C=[N+](/c2ccc(cc2)N(C)C)\[O-])c2c(n1)n(C)c(=O)cc2
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-15(14-9-10-16(25)23(4)17(14)21-18)11-24(26)13-7-5-12(6-8-13)22(2)3/h5-11H,1-4H3,(H,19,20,21)/b24-11-
• InChIKey: KHNGHPWZBQGTOI-MYKKPKGFSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-4-yl]methenimine oxide
• IUPAC传统名: (Z)-N-[4-(dimethylamino)phenyl]-1-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]methenimine oxide

登记号

• PubChem SID: 164243463
• PubChem CID: 1765169

理论计算性质

• Acid pKa: 16.328663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.352959
• LogD (pH = 7.4): 2.3563027
• Log P: 2.3563454
• 摩尔折射率: 114.7293 cm^3
• 极化性: 36.71373 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Syn-anti isomers, 2 Tautomers
• 分类: Derivatives & analogs of Natural Compounds