5-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 376036
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(oc2c1cc(cc2)OC)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1nc2c(o1)ccc(c2)OC)C
• InChI: InChI=1S/C16H18N4O2/c1-4-11-8-17-10(2)19-16(11)18-9-15-20-13-7-12(21-3)5-6-14(13)22-15/h5-8H,4,9H2,1-3H3,(H,17,18,19)
• InChIKey: XZPNCWADVHPMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.005651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135238
• LogD (pH = 7.4): 2.8143392
• Log P: 2.8364508
• 摩尔折射率: 84.5641 cm^3
• 极化性: 32.489784 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 3.04
• LOG S: -3.97
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5