2-({2-amino-6-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 690189
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(nc(cc1NCCO)c1ccc(c2[nH]ncc2)cc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C15H16N6O/c16-15-19-13(9-14(20-15)17-7-8-22)11-3-1-10(2-4-11)12-5-6-18-21-12/h1-6,9,22H,7-8H2,(H,18,21)(H3,16,17,19,20)
• InChIKey: WTTNFRFECNJXQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923469
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.14638275
• LogD (pH = 7.4): 1.0566909
• Log P: 1.1812153
• 摩尔折射率: 87.6336 cm^3
• 极化性: 33.826702 Å^3
• 极化表面积: 112.74 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: 4
• Log P: 1.69
• LOG S: -2.81
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5