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

• ChemBase编号: 506444
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(C(CNc2c3c(onc3C)ncn2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNc1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C15H19N5OS/c1-9-5-6-22-13(9)11(20(3)4)7-16-14-12-10(2)19-21-15(12)18-8-17-14/h5-6,8,11H,7H2,1-4H3,(H,16,17,18)
• InChIKey: PKVSUXLSJPEMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.515741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79272753
• LogD (pH = 7.4): 0.91503525
• Log P: 2.228414
• 摩尔折射率: 89.7764 cm^3
• 极化性: 33.19663 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: 2.29
• LOG S: -2.69
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5