{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase编号: 319749
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-15-5-4-6-17(11-15)18-20-13-16(14-21-18)12-19-7-10-25(23,24)22-8-2-3-9-22/h4-6,11,13-14,19H,2-3,7-10,12H2,1H3
• InChIKey: HIJBXXKXNNOBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylsulfonyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2764763
• LogD (pH = 7.4): 1.4084843
• Log P: 1.8536687
• 摩尔折射率: 109.9787 cm^3
• 极化性: 39.570633 Å^3
• 极化表面积: 75.19 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: 2.2
• LOG S: -2.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6