N-{[5-(2-methylpropyl)-1,2-oxazol-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: 730152
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1ncnc2c1c1CCNCc1s2)C
• InChI: InChI=1S/C17H21N5OS/c1-10(2)5-12-6-11(22-23-12)7-19-16-15-13-3-4-18-8-14(13)24-17(15)21-9-20-16/h6,9-10,18H,3-5,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: XUIIRYGEHPYBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-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-(2-methylpropyl)-1,2-oxazol-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-isobutylisoxazol-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: 16.537407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2989883
• LogD (pH = 7.4): 1.2068819
• Log P: 2.7152965
• 摩尔折射率: 97.2197 cm^3
• 极化性: 36.145878 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.88
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5