2,6-diamino-4-[5-(2-cyanophenyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 450752
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)c1ccccc1C#N)CC(CC2)N
• InChI: InChI=1S/C21H17N5O/c22-10-12-3-1-2-4-14(12)18-7-8-19(27-18)20-15-9-13(24)5-6-17(15)26-21(25)16(20)11-23/h1-4,7-8,13H,5-6,9,24H2,(H2,25,26)
• InChIKey: JOSNBVMQMRHZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[5-(2-cyanophenyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[5-(2-cyanophenyl)furan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[5-(2-cyanophenyl)-2-furyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.97295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67620504
• LogD (pH = 7.4): -0.085556045
• Log P: 2.3405657
• 摩尔折射率: 103.2844 cm^3
• 极化性: 41.06121 Å^3
• 极化表面积: 125.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.01
• 极化表面积: 125.65 Å^2
• 可自由旋转的化学键: 2