2-(4-methyl-6-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 573437
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(c2c(O)cccc2)nc(c1)C
• Canonical SMILES: Cc1cc(NCCS(=O)(=O)N2CCCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H22N4O3S/c1-13-12-16(18-8-11-25(23,24)21-9-4-5-10-21)20-17(19-13)14-6-2-3-7-15(14)22/h2-3,6-7,12,22H,4-5,8-11H2,1H3,(H,18,19,20)
• InChIKey: SCCIKFLFMAYAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(pyrrolidine-1-sulfonyl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.3579607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5690738
• LogD (pH = 7.4): 1.563317
• Log P: 1.7463601
• 摩尔折射率: 108.7692 cm^3
• 极化性: 37.967033 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 2.47
• LOG S: -1.8
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5