methyl[(1-methyl-1H-imidazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 844228
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(n(ccn1)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1nccn1C
• InChI: InChI=1S/C15H22N4/c1-12-5-6-16-14(9-12)10-13(2)19(4)11-15-17-7-8-18(15)3/h5-9,13H,10-11H2,1-4H3
• InChIKey: HDFHGDANZSQYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.018795978
• LogD (pH = 7.4): 1.5276289
• Log P: 1.8482968
• 摩尔折射率: 77.8721 cm^3
• 极化性: 30.025614 Å^3
• 极化表面积: 33.95 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: 1.23
• LOG S: 0.17
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5