{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyridine-2-sulfonyl)ethyl]amine

• ChemBase编号: 562876
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: S(=O)(=O)(c1ncccc1)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-15-5-4-6-17(11-15)19-22-13-16(14-23-19)12-20-9-10-26(24,25)18-7-2-3-8-21-18/h2-8,11,13-14,20H,9-10,12H2,1H3
• InChIKey: FXUGVGNGVUFXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyridine-2-sulfonyl)ethyl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyridine-2-sulfonyl)ethyl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-(pyridin-2-ylsulfonyl)ethanamine

理论计算性质

JChem

• Acid pKa: 18.948603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7011327
• LogD (pH = 7.4): 2.2853537
• Log P: 2.5798602
• 摩尔折射率: 112.1752 cm^3
• 极化性: 40.467316 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.91
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 7