2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 660361
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1(C2CN(c3nc(nc(c3)NCCO)N)C2)nc(cc1C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H21N7O/c1-9-5-10(2)21(19-9)11-7-20(8-11)13-6-12(16-3-4-22)17-14(15)18-13/h5-6,11,22H,3-4,7-8H2,1-2H3,(H3,15,16,17,18)
• InChIKey: LWBYTZSWSSWWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571025
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.93955785
• LogD (pH = 7.4): 0.29319626
• Log P: 0.4279851
• 摩尔折射率: 99.3452 cm^3
• 极化性: 30.941866 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -2.87
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5