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

• ChemBase编号: 603492
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCCS(=O)(=O)N(C)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H25N5O2S/c1-12-11-13(15-7-10-22(20,21)18(2)3)17-14(16-12)19-8-5-4-6-9-19/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: XSJWQEKYCDSPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9923401
• LogD (pH = 7.4): 0.274112
• Log P: 0.77830416
• 摩尔折射率: 90.3528 cm^3
• 极化性: 33.777668 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.01
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5