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

• ChemBase编号: 844498
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)c1c(cc(cc1)F)C)N)C#N
• Canonical SMILES: OCc1ccc(o1)c1c2CN(CCc2nc(c1C#N)N)c1ccc(cc1C)F
• InChI: InChI=1S/C21H19FN4O2/c1-12-8-13(22)2-4-18(12)26-7-6-17-16(10-26)20(15(9-23)21(24)25-17)19-5-3-14(11-27)28-19/h2-5,8,27H,6-7,10-11H2,1H3,(H2,24,25)
• InChIKey: SJBKRZCEEOSLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)furan-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(4-fluoro-2-methylphenyl)-4-[5-(hydroxymethyl)-2-furyl]-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): 2.794312
• LogD (pH = 7.4): 2.7956593
• Log P: 2.7956767
• 摩尔折射率: 105.8877 cm^3
• 极化性: 39.556507 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: 3.02
• LOG S: -4.8
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3