6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine

• ChemBase编号: 4602
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(OCC2CCCCC2)c2[nH]cnc2n1)Nc1ccccc1
• Canonical SMILES: C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1[nH]cn2
• InChI: InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
• InChIKey: XWWRLKIBRPJQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
• IUPAC传统名: 6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
• 别名: 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE

登记号

• PubChem SID: 99443419; 160968034
• PubChem CID: 1540

理论计算性质

JChem

• Acid pKa: 9.879106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.330633
• LogD (pH = 7.4): 4.329486
• Log P: 4.3307796
• 摩尔折射率: 94.1595 cm^3
• 极化性: 35.77975 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.54
• LOG S: -4.2
• 溶解度: 2.05e-02 g/l

详细说明

DrugBank - DB06948

Drug information: experimental