2-amino-6-butanoyl-4-[6-(dimethylamino)pyridin-3-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 725420
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cnc(N(C)C)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(nc1)N(C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C20H24N6O/c1-4-5-18(27)26-9-8-16-15(12-26)19(14(10-21)20(22)24-16)13-6-7-17(23-11-13)25(2)3/h6-7,11H,4-5,8-9,12H2,1-3H3,(H2,22,24)
• InChIKey: UNVUTBPIDBDEMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.22284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3967698
• LogD (pH = 7.4): 1.880034
• Log P: 1.8923631
• 摩尔折射率: 107.1316 cm^3
• 极化性: 40.640064 Å^3
• 极化表面积: 99.14 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: 2.68
• LOG S: -4.41
• 极化表面积: 99.14 Å^2
• 可自由旋转的化学键: 4