2-(4-methyl-6-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 400809
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc(NC(c2ncncc2)C)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC(c2ccncn2)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H17N5O/c1-11-9-16(21-12(2)14-7-8-18-10-19-14)22-17(20-11)13-5-3-4-6-15(13)23/h3-10,12,23H,1-2H3,(H,20,21,22)
• InChIKey: KYHDEDPGAKWTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[1-(pyrimidin-4-yl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-{4-methyl-6-[(1-pyrimidin-4-ylethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.35159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5676184
• LogD (pH = 7.4): 2.5303822
• Log P: 2.7295105
• 摩尔折射率: 100.4617 cm^3
• 极化性: 33.803833 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.4
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4