6-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 674939
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1(c(cnc1)CNc1ncnc(c1)OC)CC(C)C
• Canonical SMILES: COc1ncnc(c1)NCc1cncn1CC(C)C
• InChI: InChI=1S/C13H19N5O/c1-10(2)7-18-9-14-5-11(18)6-15-12-4-13(19-3)17-8-16-12/h4-5,8-10H,6-7H2,1-3H3,(H,15,16,17)
• InChIKey: WVBOMSRGUWGXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.154606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9876883
• LogD (pH = 7.4): 1.5140029
• Log P: 1.5477408
• 摩尔折射率: 76.0921 cm^3
• 极化性: 27.737717 Å^3
• 极化表面积: 64.86 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: 2.21
• LOG S: -2.99
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6