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

• ChemBase编号: 781848
• 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)scc2)C
• Canonical SMILES: Cc1nc(NCCCn2nc(nc2C)C)c2c(n1)scc2
• InChI: InChI=1S/C14H18N6S/c1-9-17-13(12-5-8-21-14(12)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: WDSBFLSAPGRNSK-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[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.984612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.104679
• LogD (pH = 7.4): 2.241541
• Log P: 2.2436008
• 摩尔折射率: 97.2437 cm^3
• 极化性: 31.461506 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5