4,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 526495
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(cc(o1)CNc1nc(cc(n1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H15N5O/c1-10-6-11(2)19-15(18-10)17-9-13-7-14(20-21-13)12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,17,18,19)
• InChIKey: ZGSXWPFQRBCKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.977469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.121774
• LogD (pH = 7.4): 1.285984
• Log P: 1.2884629
• 摩尔折射率: 80.5845 cm^3
• 极化性: 30.677095 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.7
• LOG S: -2.7
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4