5-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 313425
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: n12c(nc(cc1NCCc1nc(sc1)c1cnccc1)C)ccn2
• Canonical SMILES: Cc1cc(NCCc2csc(n2)c2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H16N6S/c1-12-9-16(23-15(21-12)5-8-20-23)19-7-4-14-11-24-17(22-14)13-3-2-6-18-10-13/h2-3,5-6,8-11,19H,4,7H2,1H3
• InChIKey: FXJGFMBRPAPWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8430761
• LogD (pH = 7.4): 1.8551043
• Log P: 1.8552603
• 摩尔折射率: 114.7551 cm^3
• 极化性: 35.637733 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.36
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5