[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 399830
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N5/c1-11-5-6-15-17(12(11)2)21-16(20-15)9-22(4)13(3)14-7-8-18-10-19-14/h5-8,10,13H,9H2,1-4H3,(H,20,21)
• InChIKey: ZQKMBTWMNOKOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 12.074086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0748932
• LogD (pH = 7.4): 2.7322228
• Log P: 2.7521088
• 摩尔折射率: 88.1692 cm^3
• 极化性: 34.897163 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4