2-[1-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 382842
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1n(cc(n1)CCO)C1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C16H25N7O/c1-12(2)19-15-9-16(18-11-17-15)22-6-3-14(4-7-22)23-10-13(5-8-24)20-21-23/h9-12,14,24H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: MTIFGWNQGNBNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.41667402
• LogD (pH = 7.4): 0.8459776
• Log P: 1.000857
• 摩尔折射率: 106.9136 cm^3
• 极化性: 34.517746 Å^3
• 极化表面积: 91.99 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: 0.54
• LOG S: -2.08
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 9