5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 618593
• 分子式: C14H16N6S
• 平均质量: 300.38204
• 单一同位素质量: 300.11571554
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CCc1cc(N2CCc3c(C2)sc(n3)N)n2c(n1)ccn2
• InChI: InChI=1S/C14H16N6S/c1-2-9-7-13(20-12(17-9)3-5-16-20)19-6-4-10-11(8-19)21-14(15)18-10/h3,5,7H,2,4,6,8H2,1H3,(H2,15,18)
• InChIKey: KUKWRHSVPBJGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.085657
• LogD (pH = 7.4): 2.1224635
• Log P: 2.1229548
• 摩尔折射率: 93.1845 cm^3
• 极化性: 30.375591 Å^3
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.750576

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.65
• 极化表面积: 72.34 Å^2
• 可自由旋转的化学键: 2