N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 762763
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(c(nc(n1)C)NCCCSCc1occc1)c(no2)C
• Canonical SMILES: Cc1nc(NCCCSCc2ccco2)c2c(n1)onc2C
• InChI: InChI=1S/C15H18N4O2S/c1-10-13-14(17-11(2)18-15(13)21-19-10)16-6-4-8-22-9-12-5-3-7-20-12/h3,5,7H,4,6,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: VLDDJDSQIJIZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -4.55
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26

JChem

• 摩尔折射率: 89.2118 cm^3
• 极化性: 32.957474 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.983446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3361773
• LogD (pH = 7.4): 2.336352
• Log P: 2.3363545