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

• ChemBase编号: 840378
• 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(c1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NC(c1ccccc1n1cccn1)C)S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O2S/c1-12(14-7-4-5-8-15(14)22-10-6-9-19-22)20-17-16(25(3,23)24)11-18-13(2)21-17/h4-12H,1-3H3,(H,18,20,21)
• InChIKey: KPOLPDKPHVPIGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7246522
• LogD (pH = 7.4): 1.7249737
• Log P: 1.7249779
• 摩尔折射率: 99.2507 cm^3
• 极化性: 37.781384 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.64
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5