methyl[(3-methylpyridin-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 658883
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(ncc(cn1)CN(Cc1ncccc1C)C)C(C)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H22N4/c1-12(2)16-18-8-14(9-19-16)10-20(4)11-15-13(3)6-5-7-17-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: BAZJMXDZJUJQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-(2-isopropylpyrimidin-5-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8519899
• LogD (pH = 7.4): 2.7796369
• Log P: 2.8233263
• 摩尔折射率: 82.0655 cm^3
• 极化性: 31.50448 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -0.09
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5