2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 757210
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c1(c2c(nc(n1)C)ccs2)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1scc2)Cn1cncn1
• InChI: InChI=1S/C12H14N6S/c1-8(5-18-7-13-6-14-18)15-12-11-10(3-4-19-11)16-9(2)17-12/h3-4,6-8H,5H2,1-2H3,(H,15,16,17)
• InChIKey: YEAFLAGEOVHFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.679554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.690332
• LogD (pH = 7.4): 1.7749947
• Log P: 1.7761894
• 摩尔折射率: 87.4074 cm^3
• 极化性: 28.585953 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.9
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4