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

• ChemBase编号: 249934
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c(nc(c2c1c1c(nc2N)OC(C1)CC)N)N(CC)CC)C#N
• Canonical SMILES: CCC1Oc2c(C1)c1c(C#N)c(nc(c1c(n2)N)N)N(CC)CC
• InChI: InChI=1S/C17H22N6O/c1-4-9-7-10-12-11(8-18)16(23(5-2)6-3)21-14(19)13(12)15(20)22-17(10)24-9/h9H,4-7H2,1-3H3,(H2,19,21)(H2,20,22)
• InChIKey: NXOFKTRYGXSRCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06335722
• PubChem SID: 164305844
• PubChem CID: 4962793

理论计算性质

• Acid pKa: 19.539156
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7455769
• LogD (pH = 7.4): 2.7464159
• Log P: 2.7464266
• 摩尔折射率: 97.2122 cm^3
• 极化性: 35.893974 Å^3
• 极化表面积: 114.08 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

• 纯度: 95%