N-{[5-(oxolan-2-yl)-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: 862979
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1nc(on1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H18N6O2S/c1-2-10(23-5-1)15-21-12(22-24-15)7-18-14-13-9-3-4-17-6-11(9)25-16(13)20-8-19-14/h8,10,17H,1-7H2,(H,18,19,20)
• InChIKey: VEWOQWUTQOLRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-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-{[5-(oxolan-2-yl)-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-{[5-(tetrahydrofuran-2-yl)-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

• Acid pKa: 15.598826
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4547988
• LogD (pH = 7.4): 0.11974494
• Log P: 1.6300492
• 摩尔折射率: 95.7838 cm^3
• 极化性: 35.378498 Å^3
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.04
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4