2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 775373
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCc2c(C1)cnc(c2C#N)C)C
• InChI: InChI=1S/C19H24N6O/c1-5-25-14(4)19(13(3)23-25)22-18(26)11-24-7-6-16-15(10-24)9-21-12(2)17(16)8-20/h9H,5-7,10-11H2,1-4H3,(H,22,26)
• InChIKey: PRAKSKBRJCJGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50966144
• LogD (pH = 7.4): 0.7480993
• Log P: 0.7522097
• 摩尔折射率: 113.8216 cm^3
• 极化性: 37.686253 Å^3
• 极化表面积: 86.84 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.54
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4