N-cyclohexyl-N-[2-(dimethylamino)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 742497
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(N(CCN(C)C)C3CCCCC3)ncnc2oc(n1)C
• Canonical SMILES: CN(CCN(c1ncnc2c1nc(o2)C)C1CCCCC1)C
• InChI: InChI=1S/C16H25N5O/c1-12-19-14-15(17-11-18-16(14)22-12)21(10-9-20(2)3)13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3
• InChIKey: JWPUARJIMSOVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-cyclohexyl-N',N'-dimethyl-N-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.549076
• LogD (pH = 7.4): 1.1813757
• Log P: 2.4072983
• 摩尔折射率: 87.5561 cm^3
• 极化性: 33.498688 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.86
• LOG S: -2.85
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5