N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 715653
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(N3CCC(N(Cc4c(cncc4)C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1ccncc1C
• InChI: InChI=1S/C18H23N7/c1-13-9-19-6-3-14(13)10-24(2)15-4-7-25(8-5-15)18-16-17(21-11-20-16)22-12-23-18/h3,6,9,11-12,15H,4-5,7-8,10H2,1-2H3,(H,20,21,22,23)
• InChIKey: WNBUHOAYSLIMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.9238615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9377958
• LogD (pH = 7.4): -0.3119684
• Log P: 1.0638113
• 摩尔折射率: 99.2755 cm^3
• 极化性: 37.484425 Å^3
• 极化表面积: 73.83 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: 1
• Log P: 2.08
• LOG S: -1.13
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 4