2-[4-(1-cyano-1-methylethyl)phenyl]-2-{methyl[(3-methylpyridin-2-yl)methyl]amino}acetic acid

• ChemBase编号: 667432
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)(Cc1ncccc1C)C
• Canonical SMILES: N#CC(c1ccc(cc1)C(N(Cc1ncccc1C)C)C(=O)O)(C)C
• InChI: InChI=1S/C20H23N3O2/c1-14-6-5-11-22-17(14)12-23(4)18(19(24)25)15-7-9-16(10-8-15)20(2,3)13-21/h5-11,18H,12H2,1-4H3,(H,24,25)
• InChIKey: KCOQJJDUYTYFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-{methyl[(3-methylpyridin-2-yl)methyl]amino}acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl]({methyl[(3-methylpyridin-2-yl)methyl]amino})acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl]{methyl[(3-methylpyridin-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.4311647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0507182
• LogD (pH = 7.4): 0.24119765
• Log P: 1.0884253
• 摩尔折射率: 96.7677 cm^3
• 极化性: 37.38668 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.13
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6