5-ethyl-N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 713442
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C18H22N4O2S/c1-4-14-12-18(22-17(20-14)10-11-19-22)21-16(5-2)13-6-8-15(9-7-13)25(3,23)24/h6-12,16,21H,4-5H2,1-3H3
• InChIKey: KMRBRGBWMRYLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(4-methanesulfonylphenyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 19.698019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5507796
• LogD (pH = 7.4): 2.5508263
• Log P: 2.5508268
• 摩尔折射率: 109.9981 cm^3
• 极化性: 38.222824 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 6