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

• ChemBase编号: 401958
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(c1ncnc2c1c1CCNCc1s2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H24N6OS/c1-4-24(9-14-22-15(25-23-14)7-11(2)3)17-16-12-5-6-19-8-13(12)26-18(16)21-10-20-17/h10-11,19H,4-9H2,1-3H3
• InChIKey: OCENYYNZBSVMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59919465
• LogD (pH = 7.4): 2.17514
• Log P: 3.6825492
• 摩尔折射率: 104.804 cm^3
• 极化性: 38.964417 Å^3
• 极化表面积: 79.97 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: 2.86
• LOG S: -3.35
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6