5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 694762
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H18N6S/c14-13-16-11-1-3-18(8-12(11)20-13)7-9-5-10-6-15-2-4-19(10)17-9/h5,15H,1-4,6-8H2,(H2,14,16)
• InChIKey: RCNGBQFRBKDCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7473204
• LogD (pH = 7.4): -0.28665838
• Log P: 0.17154084
• 摩尔折射率: 90.649 cm^3
• 极化性: 29.976826 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: 0.54
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 2