5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile

• ChemBase编号: 249922
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12nc(c3c(c(c(nc3N)N(CC)CC)C#N)c2CC(=O)N1C)N
• Canonical SMILES: CCN(c1nc(N)c2c(c1C#N)c1CC(=O)N(c1nc2N)C)CC
• InChI: InChI=1S/C16H19N7O/c1-4-23(5-2)16-9(7-17)11-8-6-10(24)22(3)15(8)20-13(18)12(11)14(19)21-16/h4-6H2,1-3H3,(H2,18,20)(H2,19,21)
• InChIKey: PUXBGEWLCMPKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-1H,2H,3H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• IUPAC传统名: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-1H-pyrrolo[2,3-c]2,7-naphthyridine-9-carbonitrile
• 别名: 5,6-diamino-8-(diethylamino)-3-methyl-2-oxo-2,3-dihydro-1H-pyrrolo[2,3-c]-2,7-naphthyridine-9-carbonitrile

登记号

• MDL号: MFCD06660841
• PubChem SID: 164305832
• PubChem CID: 4962789

理论计算性质

• Acid pKa: 12.083544
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8876905
• LogD (pH = 7.4): 0.8879697
• Log P: 0.8879823
• 摩尔折射率: 95.1394 cm^3
• 极化性: 34.65435 Å^3
• 极化表面积: 125.16 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

• 纯度: 95%