N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 607454
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c12c(nc(nc2NCCSc2n(c(nn2)C)CC)C)oc(n1)C
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2nc(o3)C)nnc1C
• InChI: InChI=1S/C14H19N7OS/c1-5-21-9(3)19-20-14(21)23-7-6-15-12-11-13(17-8(2)16-12)22-10(4)18-11/h5-7H2,1-4H3,(H,15,16,17)
• InChIKey: MQWDDRVGXRDZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.324697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2169356
• LogD (pH = 7.4): 1.2173898
• Log P: 1.2173957
• 摩尔折射率: 92.6938 cm^3
• 极化性: 33.744987 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6