N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(thiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 649768
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(nc(nc1N(Cc1cscc1)CCN(C)C)C)oc(n2)C
• Canonical SMILES: CN(CCN(c1nc(C)nc2c1nc(o2)C)Cc1cscc1)C
• InChI: InChI=1S/C16H21N5OS/c1-11-17-15(14-16(18-11)22-12(2)19-14)21(7-6-20(3)4)9-13-5-8-23-10-13/h5,8,10H,6-7,9H2,1-4H3
• InChIKey: WUZMHWFZHHQCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(thiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(thiophen-3-ylmethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N',N'-dimethyl-N-(3-thienylmethyl)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): -0.10814688
• LogD (pH = 7.4): 1.655412
• Log P: 2.8921661
• 摩尔折射率: 92.8847 cm^3
• 极化性: 35.033638 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: 2.92
• LOG S: -3.11
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6