{2-[5-(1,2-dimethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}bis(propan-2-yl)amine

• ChemBase编号: 516210
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(c2c(ncn2CCN(C(C)C)C(C)C)c2ccccc2)n(c(nc1)C)C
• Canonical SMILES: CC(N(C(C)C)CCn1cnc(c1c1cnc(n1C)C)c1ccccc1)C
• InChI: InChI=1S/C22H31N5/c1-16(2)27(17(3)4)13-12-26-15-24-21(19-10-8-7-9-11-19)22(26)20-14-23-18(5)25(20)6/h7-11,14-17H,12-13H2,1-6H3
• InChIKey: KIXVVIHUMQLQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(1,2-dimethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}bis(propan-2-yl)amine
• IUPAC传统名: {2-[5-(2,3-dimethylimidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}diisopropylamine
• 别名: N-[2-(2',3'-dimethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethyl]-N-isopropylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92293507
• LogD (pH = 7.4): 0.59788704
• Log P: 3.3924365
• 摩尔折射率: 112.211 cm^3
• 极化性: 45.674793 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.07
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7