6-(methoxymethyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 608120
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1C)c1ccc(CNc2ncnc(c2)COC)cc1
• Canonical SMILES: COCc1ncnc(c1)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-20-16(21-23-11)13-5-3-12(4-6-13)8-17-15-7-14(9-22-2)18-10-19-15/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: DOIVAIZYMCCHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.548386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2080832
• LogD (pH = 7.4): 2.2230446
• Log P: 2.2232387
• 摩尔折射率: 99.355 cm^3
• 极化性: 32.63456 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.15
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6