2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol

• ChemBase编号: 318575
• 分子式: C17H25N9O
• 平均质量: 371.4401
• 单一同位素质量: 371.21820647
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C17H25N9O/c1-24(7-8-27)9-13-22-23-16(25(13)2)12-3-5-26(6-4-12)17-14-15(19-10-18-14)20-11-21-17/h10-12,27H,3-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: SFUUBCPQHYWLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-[methyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 9.885565
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7804706
• LogD (pH = 7.4): -0.81733346
• Log P: -0.73206043
• 摩尔折射率: 104.7941 cm^3
• 极化性: 38.57443 Å^3
• 极化表面积: 111.88 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: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.47
• 极化表面积: 111.88 Å^2
• 可自由旋转的化学键: 6