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

• ChemBase编号: 834398
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(N3CCC(NC(Cc4ncccc4C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Cc1ncccc1C)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H25N7/c1-13-4-3-7-20-16(13)10-14(2)25-15-5-8-26(9-6-15)19-17-18(22-11-21-17)23-12-24-19/h3-4,7,11-12,14-15,25H,5-6,8-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: YKAUDRKWPXHVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.584198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.552246
• LogD (pH = 7.4): -0.65946835
• Log P: 1.2047616
• 摩尔折射率: 102.5768 cm^3
• 极化性: 39.25298 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: 2.05
• LOG S: -1.21
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5