N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 545404
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c(nc(nc1N(Cc1ncc(cc1)CC)C)C)oc(n2)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C16H19N5O/c1-5-12-6-7-13(17-8-12)9-21(4)15-14-16(19-10(2)18-15)22-11(3)20-14/h6-8H,5,9H2,1-4H3
• InChIKey: QKOGCDLOSHMJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,2,5-trimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.949891
• LogD (pH = 7.4): 2.9985282
• Log P: 2.9991875
• 摩尔折射率: 84.7229 cm^3
• 极化性: 32.03066 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.4
• LOG S: -2.12
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4