3-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 472233
• 分子式: C14H12N6O2S
• 平均质量: 328.34908
• 单一同位素质量: 328.07424465
• SMILES: n1c(noc1CNc1c2c(onc2C)ncn1)Cc1sccc1
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H12N6O2S/c1-8-12-13(16-7-17-14(12)22-19-8)15-6-11-18-10(20-21-11)5-9-3-2-4-23-9/h2-4,7H,5-6H2,1H3,(H,15,16,17)
• InChIKey: YFCSMCGLCWXSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.249603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1931117
• LogD (pH = 7.4): 2.197416
• Log P: 2.1974714
• 摩尔折射率: 86.3353 cm^3
• 极化性: 30.964403 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.36
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5