methyl({[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 718768
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(Cn1c(CN(C(c2ccncn2)C)C)nc2c1cccc2)C
• InChI: InChI=1S/C19H25N5/c1-14(2)11-24-18-8-6-5-7-17(18)22-19(24)12-23(4)15(3)16-9-10-20-13-21-16/h5-10,13-15H,11-12H2,1-4H3
• InChIKey: WXZWUKZYSRUTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7364857
• LogD (pH = 7.4): 3.1831102
• Log P: 3.1932454
• 摩尔折射率: 96.7277 cm^3
• 极化性: 38.668884 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.34
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6