2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 715427
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: n12c(nnc1CCCC2)CNc1c2c(nc(n1)C)ccs2
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCCC3)c2c(n1)ccs2
• InChI: InChI=1S/C14H16N6S/c1-9-16-10-5-7-21-13(10)14(17-9)15-8-12-19-18-11-4-2-3-6-20(11)12/h5,7H,2-4,6,8H2,1H3,(H,15,16,17)
• InChIKey: ZSWSEBWKUDGCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.044751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6019702
• LogD (pH = 7.4): 1.6824945
• Log P: 1.6836241
• 摩尔折射率: 84.7664 cm^3
• 极化性: 31.468328 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.73
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3