methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine

• ChemBase编号: 501939
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C(C)C)cccc2)Cc1ccncc1C
• InChI: InChI=1S/C19H24N4/c1-14(2)23-18-8-6-5-7-17(18)21-19(23)13-22(4)12-16-9-10-20-11-15(16)3/h5-11,14H,12-13H2,1-4H3
• InChIKey: UPWSQSJXJCVQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-benzimidazol-2-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8703562
• LogD (pH = 7.4): 3.1703227
• Log P: 3.2913485
• 摩尔折射率: 94.3992 cm^3
• 极化性: 37.669994 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: 3.91
• LOG S: -2.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5