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

• ChemBase编号: 819610
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cc(c(cc1)OC)C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(c(c1)C)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C21H24N4O2/c1-4-5-19(26)25-9-8-17-16(12-25)20(15(11-22)21(23)24-17)14-6-7-18(27-3)13(2)10-14/h6-7,10H,4-5,8-9,12H2,1-3H3,(H2,23,24)
• InChIKey: OZFSFBVQLHDDQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.265823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.762106
• LogD (pH = 7.4): 2.7632694
• Log P: 2.7632842
• 摩尔折射率: 106.0508 cm^3
• 极化性: 41.000126 Å^3
• 极化表面积: 92.24 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: 3.57
• LOG S: -5.17
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 4