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

• ChemBase编号: 560905
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(nc(nc2NCC(c2c(ccs2)C)N(C)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC(c2sccc2C)N(C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C16H21N5OS/c1-9-6-7-23-14(9)12(21(4)5)8-17-15-13-16(19-10(2)18-15)22-11(3)20-13/h6-7,12H,8H2,1-5H3,(H,17,18,19)
• InChIKey: YEUNOADIAZNDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06887936
• LogD (pH = 7.4): 1.6827233
• Log P: 2.9804888
• 摩尔折射率: 93.1454 cm^3
• 极化性: 34.954033 Å^3
• 极化表面积: 67.08 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: 3.21
• LOG S: -3.35
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5