5-methanesulfonyl-2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 674502
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)NC(c1ccccc1)Cn1cccn1)S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O2S/c1-13-18-11-16(25(2,23)24)17(20-13)21-15(12-22-10-6-9-19-22)14-7-4-3-5-8-14/h3-11,15H,12H2,1-2H3,(H,18,20,21)
• InChIKey: DYEGWBDZNLGGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.609637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5179553
• LogD (pH = 7.4): 1.5183402
• Log P: 1.5183454
• 摩尔折射率: 109.1328 cm^3
• 极化性: 37.041218 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.59
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6