methyl[1-(3-methylpyridin-2-yl)propan-2-yl][(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 474932
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: c1(n(ccn1)CCC)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: CCCn1ccnc1CN(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C17H26N4/c1-5-10-21-11-9-19-17(21)13-20(4)15(3)12-16-14(2)7-6-8-18-16/h6-9,11,15H,5,10,12-13H2,1-4H3
• InChIKey: BHZGYFKGOYMZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl][(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl][(1-propylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8815864
• LogD (pH = 7.4): 2.4113195
• Log P: 2.7276273
• 摩尔折射率: 87.1447 cm^3
• 极化性: 33.71663 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.03
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7