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

• ChemBase编号: 763356
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: n12c(nc(cc1NC(c1nc(cs1)C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1scc(n1)C)C)c1ccccc1
• InChI: InChI=1S/C19H19N5S/c1-12-9-17-22-16(15-7-5-4-6-8-15)10-18(24(17)23-12)21-14(3)19-20-13(2)11-25-19/h4-11,14,21H,1-3H3
• InChIKey: PCYFVKOLAPHMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-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): 3.5356045
• LogD (pH = 7.4): 3.5360487
• Log P: 3.5360544
• 摩尔折射率: 110.8098 cm^3
• 极化性: 39.045555 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: 4.34
• LOG S: -5.45
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4