methyl[(4-methyl-1H-imidazol-2-yl)methyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine

• ChemBase编号: 598453
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccn2)c1ccccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H20N6/c1-14-11-21-17(22-14)13-24(2)12-16-18(15-7-4-3-5-8-15)23-19-20-9-6-10-25(16)19/h3-11H,12-13H2,1-2H3,(H,21,22)
• InChIKey: DBVYZRYPDGFBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• IUPAC传统名: methyl[(4-methyl-1H-imidazol-2-yl)methyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16808794
• LogD (pH = 7.4): 1.4012225
• Log P: 1.5123082
• 摩尔折射率: 99.4599 cm^3
• 极化性: 38.609154 Å^3
• 极化表面积: 62.11 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: 2.17
• LOG S: -2.47
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5