N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 598826
• 分子式: C19H28N8
• 平均质量: 368.47922
• 单一同位素质量: 368.24369294
• SMILES: n1(nc(c(c1C)CC)C)CCNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H28N8/c1-4-16-13(2)25-27(14(16)3)10-7-20-15-5-8-26(9-6-15)19-17-18(22-11-21-17)23-12-24-19/h11-12,15,20H,4-10H2,1-3H3,(H,21,22,23,24)
• InChIKey: GMRONKHHZKSIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.547854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7552319
• LogD (pH = 7.4): -0.82956445
• Log P: 1.0027224
• 摩尔折射率: 118.8597 cm^3
• 极化性: 40.479233 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.33
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 6