dimethyl[(4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 554571
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(Cc2n(cnc2)C)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cncn1C)C
• InChI: InChI=1S/C18H26N4/c1-20(2)12-15-6-8-16(9-7-15)18-5-4-10-22(18)13-17-11-19-14-21(17)3/h6-9,11,14,18H,4-5,10,12-13H2,1-3H3
• InChIKey: LYNROLIJXYJAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5757787
• LogD (pH = 7.4): -0.3621039
• Log P: 2.071284
• 摩尔折射率: 92.6962 cm^3
• 极化性: 35.574192 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.19
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5