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

• ChemBase编号: 552407
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(oc1ncnc2N(Cc1c(C)cccc1)CCN(C)C)C
• Canonical SMILES: CN(CCN(c1ncnc2c1nc(o2)C)Cc1ccccc1C)C
• InChI: InChI=1S/C18H23N5O/c1-13-7-5-6-8-15(13)11-23(10-9-22(3)4)17-16-18(20-12-19-17)24-14(2)21-16/h5-8,12H,9-11H2,1-4H3
• InChIKey: NFXCQLLSTBAXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(2-methylphenyl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(2-methylphenyl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-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): -0.110329896
• LogD (pH = 7.4): 1.6201593
• Log P: 2.8459222
• 摩尔折射率: 96.1957 cm^3
• 极化性: 36.376015 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.12
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6