2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 466394
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(NCCS(=O)(=O)N(C)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C14H25N5O3S/c1-4-12-11-13(15-5-10-23(20,21)18(2)3)17-14(16-12)19-6-8-22-9-7-19/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: VFSBHKGXLRGCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2790658
• LogD (pH = 7.4): 0.040425513
• Log P: 0.40997344
• 摩尔折射率: 91.9122 cm^3
• 极化性: 34.506905 Å^3
• 极化表面积: 87.66 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: 1.83
• LOG S: -3.27
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6