N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 703059
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: n1(c(nnc1C)SCCNc1c2c(nc(n1)C)onc2C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2c(C)no3)nnc1C
• InChI: InChI=1S/C14H19N7OS/c1-5-21-10(4)18-19-14(21)23-7-6-15-12-11-8(2)20-22-13(11)17-9(3)16-12/h5-7H2,1-4H3,(H,15,16,17)
• InChIKey: MTBFTJDEQNWOPJ-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}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.428862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2854474
• LogD (pH = 7.4): 1.2860656
• Log P: 1.2860734
• 摩尔折射率: 93.9492 cm^3
• 极化性: 33.74724 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: 1.46
• LOG S: -4.21
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6