(S)-phenyl[4-(9H-purin-6-yl)phenyl]methanamine

• ChemBase编号: 5488
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2[nH]cnc12
• Canonical SMILES: N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1
• InChIKey: CWHMAWBXRCDOEB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (S)-phenyl[4-(9H-purin-6-yl)phenyl]methanamine
• IUPAC传统名: (S)-phenyl[4-(9H-purin-6-yl)phenyl]methanamine
• 别名: (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

登记号

• PubChem SID: 99444326; 160968916
• PubChem CID: 16122632

理论计算性质

JChem

• Acid pKa: 10.245369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28076622
• LogD (pH = 7.4): 1.0849199
• Log P: 2.4297202
• 摩尔折射率: 89.1058 cm^3
• 极化性: 36.199482 Å^3
• 极化表面积: 80.48 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: 2.13
• LOG S: -3.89
• 溶解度: 3.88e-02 g/l

详细说明

DrugBank - DB07855

Drug information: experimental