N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 433038
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c12c(N3CCC(NCc4ncc(nc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8/c1-11-6-18-13(7-17-11)8-19-12-2-4-24(5-3-12)16-14-15(21-9-20-14)22-10-23-16/h6-7,9-10,12,19H,2-5,8H2,1H3,(H,20,21,22,23)
• InChIKey: NLHJKSLKWOBXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.851057
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1763122
• LogD (pH = 7.4): -1.3433738
• Log P: -0.57081103
• 摩尔折射率: 90.852 cm^3
• 极化性: 34.75383 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.08
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4