2-amino-6-cyclobutanecarbonyl-4-(4-hydroxy-2,6-dimethylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 702494
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C1CCC1)N)C#N)c1c(cc(cc1C)O)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)cc(cc1C)O)CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H24N4O2/c1-12-8-15(27)9-13(2)19(12)20-16(10-23)21(24)25-18-6-7-26(11-17(18)20)22(28)14-4-3-5-14/h8-9,14,27H,3-7,11H2,1-2H3,(H2,24,25)
• InChIKey: WXHMVIVVGCEUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutanecarbonyl-4-(4-hydroxy-2,6-dimethylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutanecarbonyl-4-(4-hydroxy-2,6-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclobutylcarbonyl)-4-(4-hydroxy-2,6-dimethylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.011403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2086139
• LogD (pH = 7.4): 3.1996195
• Log P: 3.2100718
• 摩尔折射率: 109.382 cm^3
• 极化性: 41.959915 Å^3
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.45
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 2