methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

• ChemBase编号: 5487
• 分子式: C13H13N5
• 平均质量: 239.27582
• 单一同位素质量: 239.11709544
• SMILES: n1cnc2c(nc[nH]2)c1c1ccc(CNC)cc1
• Canonical SMILES: CNCc1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
• InChIKey: VRGSDHJXBVCQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine
• IUPAC传统名: methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine
• 别名: N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

登记号

• PubChem SID: 99444325; 160968915
• PubChem CID: 11608401

理论计算性质

JChem

• Acid pKa: 10.300865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9088974
• LogD (pH = 7.4): -0.79380274
• Log P: 0.9927105
• 摩尔折射率: 69.5976 cm^3
• 极化性: 28.411024 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -3.9
• 溶解度: 2.99e-02 g/l

详细说明

DrugBank - DB07854

Drug information: experimental