6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-9H-purin-2-amine

• ChemBase编号: 738182
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)OCc2cccnc2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H19N7O/c17-16-21-14-13(19-10-20-14)15(22-16)23-6-2-4-12(8-23)24-9-11-3-1-5-18-7-11/h1,3,5,7,10,12H,2,4,6,8-9H2,(H3,17,19,20,21,22)
• InChIKey: GOSQCJAFDHFYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.705908
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.119411
• LogD (pH = 7.4): 1.1770252
• Log P: 1.1812068
• 摩尔折射率: 91.6843 cm^3
• 极化性: 34.18745 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.47
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4