N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 705259
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n1c(n(nc1C)CCCNc1c2c(nc(n1)C)ccs2)C
• Canonical SMILES: Cc1nc(NCCCn2nc(nc2C)C)c2c(n1)ccs2
• InChI: InChI=1S/C14H18N6S/c1-9-17-12-5-8-21-13(12)14(18-9)15-6-4-7-20-11(3)16-10(2)19-20/h5,8H,4,6-7H2,1-3H3,(H,15,17,18)
• InChIKey: GUXJUSQSYMTTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.301403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.183235
• LogD (pH = 7.4): 2.2755013
• Log P: 2.2768135
• 摩尔折射率: 96.9191 cm^3
• 极化性: 32.105724 Å^3
• 极化表面积: 68.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 68.52 Å^2