3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol

• ChemBase编号: 532230
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c12n(ncc1CNc1nc(nc(c1)C)Nc1cc(O)ccc1)cccn2
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2cnn3c2nccc3)cc(n1)C
• InChI: InChI=1S/C18H17N7O/c1-12-8-16(20-10-13-11-21-25-7-3-6-19-17(13)25)24-18(22-12)23-14-4-2-5-15(26)9-14/h2-9,11,26H,10H2,1H3,(H2,20,22,23,24)
• InChIKey: GZFMRGBNHCBMLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-2-yl]amino}phenol
• 别名: 3-({4-methyl-6-[(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amino]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630843
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3186117
• LogD (pH = 7.4): 2.3880599
• Log P: 2.4676876
• 摩尔折射率: 110.5624 cm^3
• 极化性: 36.274387 Å^3
• 极化表面积: 100.26 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: 5
• 质子供体: 3
• Log P: 1.03
• LOG S: -3.09
• 极化表面积: 100.26 Å^2
• 可自由旋转的化学键: 5