N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 491987
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c12c(N3CCC(NC(c4ncccc4C)C4CC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: Cc1cccnc1C(C1CC1)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H25N7/c1-13-3-2-8-21-16(13)17(14-4-5-14)26-15-6-9-27(10-7-15)20-18-19(23-11-22-18)24-12-25-20/h2-3,8,11-12,14-15,17,26H,4-7,9-10H2,1H3,(H,22,23,24,25)
• InChIKey: ZIJGNHLDOWJVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.8901205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9878824
• LogD (pH = 7.4): 0.6169031
• Log P: 1.8280559
• 摩尔折射率: 105.1459 cm^3
• 极化性: 40.440083 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -1.53
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5