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

• ChemBase编号: 479045
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12c(c(c(nc1CCN(C2)CCc1ccccc1)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)CCc1ccccc1
• InChI: InChI=1S/C21H20N4O/c22-12-17-20(16-8-11-26-14-16)18-13-25(10-7-19(18)24-21(17)23)9-6-15-4-2-1-3-5-15/h1-5,8,11,14H,6-7,9-10,13H2,(H2,23,24)
• InChIKey: WDRHXGWKGHKEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(furan-3-yl)-6-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(furan-3-yl)-6-(2-phenylethyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-furyl)-6-(2-phenylethyl)-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): 0.65350056
• LogD (pH = 7.4): 2.4241
• Log P: 3.188915
• 摩尔折射率: 102.9283 cm^3
• 极化性: 39.690742 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.22
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4