N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 633494
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C14H16N6O2S/c1-8-13(20-22-19-8)21-5-4-16-12-11-9-2-3-15-6-10(9)23-14(11)18-7-17-12/h7,15H,2-6H2,1H3,(H,16,17,18)
• InChIKey: ZOMILEFBWVGTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.862913
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.964589
• LogD (pH = 7.4): -0.45891094
• Log P: 1.0498573
• 摩尔折射率: 88.6918 cm^3
• 极化性: 32.354668 Å^3
• 极化表面积: 97.99 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: 2
• Log P: 2.57
• LOG S: -2.81
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5