N-methyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 411728
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12c(N3CC(CCC(=O)N(CCc4ncccc4)C)CCC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)c1ncnc2c1nc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C21H27N7O/c1-27(12-9-17-6-2-3-10-22-17)18(29)8-7-16-5-4-11-28(13-16)21-19-20(24-14-23-19)25-15-26-21/h2-3,6,10,14-16H,4-5,7-9,11-13H2,1H3,(H,23,24,25,26)
• InChIKey: FKGQMZGJDUYXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-N-(2-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.8410635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4997088
• LogD (pH = 7.4): 1.6497962
• Log P: 1.6558864
• 摩尔折射率: 112.057 cm^3
• 极化性: 42.77232 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.37
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7