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

• ChemBase编号: 655856
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(c(cnc1)CNc1ncnc(c1)COC)CC(C)C
• Canonical SMILES: COCc1ncnc(c1)NCc1cncn1CC(C)C
• InChI: InChI=1S/C14H21N5O/c1-11(2)7-19-10-15-5-13(19)6-16-14-4-12(8-20-3)17-9-18-14/h4-5,9-11H,6-8H2,1-3H3,(H,16,17,18)
• InChIKey: OYMPWIAVHVZSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5780966
• LogD (pH = 7.4): 1.0354558
• Log P: 1.0682032
• 摩尔折射率: 80.3603 cm^3
• 极化性: 29.58395 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.87
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7