N-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethane-1-sulfonamide

• ChemBase编号: 469188
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(CCNc1nc(nc(c1)C1CCNCC1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C13H23N5O2S/c1-10-17-12(11-3-5-15-6-4-11)9-13(18-10)16-7-8-21(19,20)14-2/h9,11,14-15H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: GUNGRVBYBMNOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethanesulfonamide
• 别名: N-methyl-2-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.621614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6972039
• LogD (pH = 7.4): -2.7226634
• Log P: -0.34738433
• 摩尔折射率: 83.9955 cm^3
• 极化性: 32.24381 Å^3
• 极化表面积: 96.01 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: 3
• Log P: -0.17
• LOG S: -1.64
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5