methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 826672
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c([nH]cc1C)CN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C14H21N5/c1-10(2)14-16-6-12(7-17-14)8-19(4)9-13-15-5-11(3)18-13/h5-7,10H,8-9H2,1-4H3,(H,15,18)
• InChIKey: XOGQLWMWJIZIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-5-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(2-isopropylpyrimidin-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74343383
• LogD (pH = 7.4): 1.5776485
• Log P: 1.6093633
• 摩尔折射率: 76.5767 cm^3
• 极化性: 29.205063 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.77
• LOG S: -0.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5