2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 621216
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c(c(c(nc1CCN(C2)CC(C)C)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)CC(C)C
• InChI: InChI=1S/C17H20N4O/c1-11(2)8-21-5-3-15-14(9-21)16(12-4-6-22-10-12)13(7-18)17(19)20-15/h4,6,10-11H,3,5,8-9H2,1-2H3,(H2,19,20)
• InChIKey: GSRLIWMXUPKBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(furan-3-yl)-6-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-furyl)-6-isobutyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.442987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25471914
• LogD (pH = 7.4): 1.5190389
• Log P: 2.420084
• 摩尔折射率: 87.3049 cm^3
• 极化性: 33.838497 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.39
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3