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

• ChemBase编号: 794407
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(cc(no1)CNc1nc(nc(c1)C)c1cnccc1)c1occc1
• Canonical SMILES: Cc1cc(NCc2noc(c2)c2ccco2)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N5O2/c1-12-8-17(22-18(21-12)13-4-2-6-19-10-13)20-11-14-9-16(25-23-14)15-5-3-7-24-15/h2-10H,11H2,1H3,(H,20,21,22)
• InChIKey: OJHCRPSCGFGRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.75313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9754229
• LogD (pH = 7.4): 2.4723117
• Log P: 2.4843473
• 摩尔折射率: 104.0123 cm^3
• 极化性: 36.067158 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.89
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5