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

• ChemBase编号: 677432
• 分子式: C13H17N7S
• 平均质量: 303.38598
• 单一同位素质量: 303.12661458
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n2c(nn1)CCCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C13H17N7S/c1-8-11-12(19(2)18-8)15-13(21-11)14-7-10-17-16-9-5-3-4-6-20(9)10/h3-7H2,1-2H3,(H,14,15)
• InChIKey: LRDHLMHMPFKHSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5768974
• LogD (pH = 7.4): 0.5777605
• Log P: 0.5777733
• 摩尔折射率: 94.4371 cm^3
• 极化性: 30.326674 Å^3
• 极化表面积: 73.45 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: 1.17
• LOG S: -2.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3