6-methyl-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2-propylpyrimidin-4-amine

• ChemBase编号: 835794
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(c(ncc1)CNc1nc(nc(c1)C)CCC)C(C)C
• Canonical SMILES: CCCc1nc(NCc2nccn2C(C)C)cc(n1)C
• InChI: InChI=1S/C15H23N5/c1-5-6-13-18-12(4)9-14(19-13)17-10-15-16-7-8-20(15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,18,19)
• InChIKey: FNPIGEHGIDDCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2-propylpyrimidin-4-amine
• IUPAC传统名: N-[(1-isopropylimidazol-2-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• 别名: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.295912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87661415
• LogD (pH = 7.4): 2.6148646
• Log P: 2.7398133
• 摩尔折射率: 82.6319 cm^3
• 极化性: 30.575184 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.49
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6