N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

• ChemBase编号: 694974
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(c(cnc1C)CNc1cc(CN2CCCC2)ccc1)C
• Canonical SMILES: Cn1c(CNc2cccc(c2)CN2CCCC2)cnc1C
• InChI: InChI=1S/C17H24N4/c1-14-18-11-17(20(14)2)12-19-16-7-5-6-15(10-16)13-21-8-3-4-9-21/h5-7,10-11,19H,3-4,8-9,12-13H2,1-2H3
• InChIKey: JYIXVIIWCUKEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
• IUPAC传统名: N-[(2,3-dimethylimidazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
• 别名: N-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-3-(1-pyrrolidinylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 19.900606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.653946
• LogD (pH = 7.4): -0.49791434
• Log P: 1.6659632
• 摩尔折射率: 89.1178 cm^3
• 极化性: 33.256607 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.69
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5