6-[4-(3-methylphenoxy)piperidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 502181
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H20N6O/c1-11-3-2-4-13(9-11)24-12-5-7-23(8-6-12)16-14-15(20-10-19-14)21-17(18)22-16/h2-4,9-10,12H,5-8H2,1H3,(H3,18,19,20,21,22)
• InChIKey: AEQYVCMPIWUWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methylphenoxy)piperidin-1-yl]-9H-purin-2-amine
• IUPAC传统名: 6-[4-(3-methylphenoxy)piperidin-1-yl]-9H-purin-2-amine
• 别名: 6-[4-(3-methylphenoxy)-1-piperidinyl]-9H-purin-2-amine

理论计算性质

JChem

• Acid pKa: 9.705825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.42112
• LogD (pH = 7.4): 2.4195144
• Log P: 2.4214497
• 摩尔折射率: 93.9993 cm^3
• 极化性: 34.987926 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.5
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3