2-amino-6-butanoyl-4-(3-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 336639
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cc(F)ccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1cccc(c1)F)c(c(n2)N)C#N
• InChI: InChI=1S/C19H19FN4O/c1-2-4-17(25)24-8-7-16-15(11-24)18(14(10-21)19(22)23-16)12-5-3-6-13(20)9-12/h3,5-6,9H,2,4,7-8,11H2,1H3,(H2,22,23)
• InChIKey: HXLVHIPKWOMWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-butanoyl-4-(3-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-butanoyl-4-(3-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-butyryl-4-(3-fluorophenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.245142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5495248
• LogD (pH = 7.4): 2.550227
• Log P: 2.550236
• 摩尔折射率: 94.7628 cm^3
• 极化性: 36.36688 Å^3
• 极化表面积: 83.01 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 3