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

• ChemBase编号: 418857
• 分子式: C13H14N6S
• 平均质量: 286.35546
• 单一同位素质量: 286.10006548
• SMILES: n12c(nnc1CCCC2)CNc1c2c(ncn1)scc2
• Canonical SMILES: C1CCn2c(C1)nnc2CNc1ncnc2c1ccs2
• InChI: InChI=1S/C13H14N6S/c1-2-5-19-10(3-1)17-18-11(19)7-14-12-9-4-6-20-13(9)16-8-15-12/h4,6,8H,1-3,5,7H2,(H,14,15,16)
• InChIKey: CMPFKLDHMWHDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.989582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0839397
• LogD (pH = 7.4): 1.0973151
• Log P: 1.0974883
• 摩尔折射率: 80.4666 cm^3
• 极化性: 29.06821 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: 0.86
• LOG S: -2.03
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3