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

• ChemBase编号: 538570
• 分子式: C14H18N8
• 平均质量: 298.34632
• 单一同位素质量: 298.16544262
• SMILES: c12c(c(nc(n1)C)NCc1n3c(nn1)CCCC3)cnn2C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H18N8/c1-9-17-13(10-7-16-21(2)14(10)18-9)15-8-12-20-19-11-5-3-4-6-22(11)12/h7H,3-6,8H2,1-2H3,(H,15,17,18)
• InChIKey: PWHCHPHCSCUQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.874621
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03798369
• LogD (pH = 7.4): 0.22611873
• Log P: 0.22913504
• 摩尔折射率: 96.982 cm^3
• 极化性: 30.728811 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.69
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 3