N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide

• ChemBase编号: 580098
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(N1CC(Nc2nc(ncc2CCC)C)CCCC1)N(C)C
• Canonical SMILES: CCCc1cnc(nc1NC1CCCCN(C1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C16H29N5O2S/c1-5-8-14-11-17-13(2)18-16(14)19-15-9-6-7-10-21(12-15)24(22,23)20(3)4/h11,15H,5-10,12H2,1-4H3,(H,17,18,19)
• InChIKey: ZTHWDSVHXYCWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide
• 别名: N,N-dimethyl-3-[(2-methyl-5-propylpyrimidin-4-yl)amino]azepane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 19.624355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1180345
• LogD (pH = 7.4): 1.8113511
• Log P: 1.8346581
• 摩尔折射率: 98.3688 cm^3
• 极化性: 37.74905 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4