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

• ChemBase编号: 695117
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: n12c(nc(cc1NCc1nc(sc1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1scc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H15N5S/c1-12-20-14(11-23-12)10-18-17-9-15(13-5-3-2-4-6-13)21-16-7-8-19-22(16)17/h2-9,11,18H,10H2,1H3
• InChIKey: LXKIQBIGAQFXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenylpyrazolo[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): 2.8348844
• LogD (pH = 7.4): 2.835907
• Log P: 2.8359199
• 摩尔折射率: 101.7244 cm^3
• 极化性: 35.43908 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: 2.9
• LOG S: -4.02
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4