2-({2-amino-6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 382684
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(N2CC(Oc3c(cccc3C)C)C2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H23N5O2/c1-11-4-3-5-12(2)16(11)24-13-9-22(10-13)15-8-14(19-6-7-23)20-17(18)21-15/h3-5,8,13,23H,6-7,9-10H2,1-2H3,(H3,18,19,20,21)
• InChIKey: PSOSUUQCVUIGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[3-(2,6-dimethylphenoxy)azetidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.570958
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1829833
• LogD (pH = 7.4): 2.4070096
• Log P: 2.5383651
• 摩尔折射率: 97.2462 cm^3
• 极化性: 34.863968 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.2
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6