N-[2-(4-methylbenzenesulfonyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 786952
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNc1cc(ncn1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1ncnc(c1)NCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2S/c1-15-3-5-17(6-4-15)26(24,25)12-9-20-19-13-18(21-14-22-19)16-7-10-23(2)11-8-16/h3-6,13-14,16H,7-12H2,1-2H3,(H,20,21,22)
• InChIKey: DMUZTHKSHVWEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylbenzenesulfonyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-methylbenzenesulfonyl)ethyl]-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine
• 别名: N-{2-[(4-methylphenyl)sulfonyl]ethyl}-6-(1-methylpiperidin-4-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.111069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9339088
• LogD (pH = 7.4): 0.85304445
• Log P: 2.042607
• 摩尔折射率: 106.1846 cm^3
• 极化性: 40.621037 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: 2.28
• LOG S: -2.87
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6