2-[4-(1-cyano-1-methylethyl)phenyl]-2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 476852
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ccn1)CC)CN(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)C
• Canonical SMILES: N#CC(c1ccc(cc1)C(N(Cc1nccn1CC)C)C(=O)O)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-5-23-11-10-21-16(23)12-22(4)17(18(24)25)14-6-8-15(9-7-14)19(2,3)13-20/h6-11,17H,5,12H2,1-4H3,(H,24,25)
• InChIKey: RFCRCRQNFBOPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.1296706
• LogD (pH = 7.4): 0.057076864
• Log P: 1.117053
• 摩尔折射率: 96.3327 cm^3
• 极化性: 36.940346 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.52325
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.79
• LOG S: -6.4
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1