N-methyl-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 356590
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C15H18N6O2S/c1-10(2)21-9-17-18-12(21)6-19(3)13(22)7-20-8-16-11-4-5-24-14(11)15(20)23/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: FILGFQBVWSZPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.195261
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3046878
• LogD (pH = 7.4): -0.30453297
• Log P: -0.304531
• 摩尔折射率: 93.5609 cm^3
• 极化性: 33.325104 Å^3
• 极化表面积: 83.69 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: 0
• Log P: -0.04
• LOG S: -3.0
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5