N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 790884
• 分子式: C15H18ClN5S
• 平均质量: 335.85492
• 单一同位素质量: 335.09714428
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1sc(c(n1)C)Cl)C
• Canonical SMILES: Cc1cc(NCCc2nc(c(s2)Cl)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H18ClN5S/c1-8-7-12(21-15(18-8)9(2)10(3)20-21)17-6-5-13-19-11(4)14(16)22-13/h7,17H,5-6H2,1-4H3
• InChIKey: PMSBAVYPLKGGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5855532
• LogD (pH = 7.4): 2.586053
• Log P: 2.5860593
• 摩尔折射率: 99.8485 cm^3
• 极化性: 33.521225 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.06
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4