2-[(2-amino-6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 644379
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(cc(nc1N)NCCO)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H21N7O/c1-23(16-9-15(19-7-8-25)21-17(18)22-16)11-13-10-20-24(12-13)14-5-3-2-4-6-14/h2-6,9-10,12,25H,7-8,11H2,1H3,(H3,18,19,21,22)
• InChIKey: TYUVWRPCMNQHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{methyl[(1-phenylpyrazol-4-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(2-amino-6-{methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-4-pyrimidinyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.571148
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.40707034
• LogD (pH = 7.4): 1.6482184
• Log P: 1.7895222
• 摩尔折射率: 101.8847 cm^3
• 极化性: 36.603157 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.4
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7