methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 654940
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)C(C)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H25N5/c1-13(2)19-20-10-15(11-21-19)12-24(4)9-8-17-22-16-7-5-6-14(3)18(16)23-17/h5-7,10-11,13H,8-9,12H2,1-4H3,(H,22,23)
• InChIKey: LOKYGGBBLHQHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methyl-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.918286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.737805
• LogD (pH = 7.4): 2.8808942
• Log P: 3.5816333
• 摩尔折射率: 97.6815 cm^3
• 极化性: 38.510765 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.73
• LOG S: -2.88
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6