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

• ChemBase编号: 507988
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: n1c(sc(c1C)C)CCNc1c2c(onc2C)ncn1
• Canonical SMILES: Cc1sc(nc1C)CCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C13H15N5OS/c1-7-9(3)20-10(17-7)4-5-14-12-11-8(2)18-19-13(11)16-6-15-12/h6H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: ZOHZOGPWLNFKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.359285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4576889
• LogD (pH = 7.4): 1.4697478
• Log P: 1.4699026
• 摩尔折射率: 79.0386 cm^3
• 极化性: 28.828812 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.0
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4