N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 826889
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNc1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C15H20N6S/c1-9-10(2)22-15-13(9)14(17-8-18-15)16-6-5-7-21-12(4)19-11(3)20-21/h8H,5-7H2,1-4H3,(H,16,17,18)
• InChIKey: GWDRTBLYOQZNPN-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]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.553097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8063722
• LogD (pH = 7.4): 2.8164842
• Log P: 2.8166144
• 摩尔折射率: 102.7168 cm^3
• 极化性: 33.211933 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: 2.65
• LOG S: -3.77
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5