2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-(3-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 605162
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)c1cc(ccc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C21H20N4O2/c1-13-3-2-4-14(9-13)25-8-7-18-17(11-25)20(16(10-22)21(23)24-18)19-6-5-15(12-26)27-19/h2-6,9,26H,7-8,11-12H2,1H3,(H2,23,24)
• InChIKey: LGJMZEPZAVZFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7413645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6495543
• LogD (pH = 7.4): 2.6529315
• Log P: 2.6529748
• 摩尔折射率: 105.6713 cm^3
• 极化性: 39.89789 Å^3
• 极化表面积: 99.31 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: 2
• Log P: 2.93
• LOG S: -4.59
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3