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

• ChemBase编号: 585605
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(cc(n1)C)NCc1noc(c1)C)Nc1cc(O)ccc1
• Canonical SMILES: Cc1cc(NCc2noc(c2)C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C16H17N5O2/c1-10-6-15(17-9-13-7-11(2)23-21-13)20-16(18-10)19-12-4-3-5-14(22)8-12/h3-8,22H,9H2,1-2H3,(H2,17,18,19,20)
• InChIKey: GECJVNWBABVQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630826
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2948747
• LogD (pH = 7.4): 2.3560245
• Log P: 2.4335394
• 摩尔折射率: 88.9163 cm^3
• 极化性: 31.977793 Å^3
• 极化表面积: 96.1 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: 1.26
• LOG S: -2.85
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5