N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 488820
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n12c(nc(cc1NCc1n(c(nc1)SC)C)c1ccccc1)ccn2
• Canonical SMILES: CSc1ncc(n1C)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H18N6S/c1-23-14(12-20-18(23)25-2)11-19-17-10-15(13-6-4-3-5-7-13)22-16-8-9-21-24(16)17/h3-10,12,19H,11H2,1-2H3
• InChIKey: GIEPCKCRRDKXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 112.5587 cm^3
• 极化性: 39.396564 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2153687
• LogD (pH = 7.4): 3.3089015
• Log P: 3.3102648