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

• ChemBase编号: 249921
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12nc(c3c(c(c(nc3N)N3CCCCC3)C#N)c2CC(=O)N1C)N
• Canonical SMILES: N#Cc1c(nc(c2c1c1CC(=O)N(c1nc2N)C)N)N1CCCCC1
• InChI: InChI=1S/C17H19N7O/c1-23-11(25)7-9-12-10(8-18)17(24-5-3-2-4-6-24)22-15(20)13(12)14(19)21-16(9)23/h2-7H2,1H3,(H2,19,21)(H2,20,22)
• InChIKey: LBBMCTMTYSZWMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660840
• PubChem SID: 164305831
• PubChem CID: 4962788

理论计算性质

• LogD (pH = 5.5): 1.0244431
• LogD (pH = 7.4): 1.02472
• Log P: 1.0247326
• 摩尔折射率: 97.7842 cm^3
• 极化性: 35.76885 Å^3
• 极化表面积: 125.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.083461
• 质子受体: 7
• 质子供体: 2

分子性质

产品相关信息

• 纯度: 95%