3,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 540169
• 分子式: C11H12N6OS
• 平均质量: 276.31758
• 单一同位素质量: 276.07933003
• SMILES: c12c(c(nc(n1)C)NCc1c(nns1)C)c(no2)C
• Canonical SMILES: Cc1nc(NCc2snnc2C)c2c(n1)onc2C
• InChI: InChI=1S/C11H12N6OS/c1-5-8(19-17-15-5)4-12-10-9-6(2)16-18-11(9)14-7(3)13-10/h4H2,1-3H3,(H,12,13,14)
• InChIKey: SEFCIOYYWQMTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.755192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2710675
• LogD (pH = 7.4): 1.2712231
• Log P: 1.2712251
• 摩尔折射率: 73.454 cm^3
• 极化性: 26.275831 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.53
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 3