N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide

• ChemBase编号: 686632
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: S(=O)(=O)(CCn1c(c2cnc(nc2)N2CCOCC2)ncc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H20N6O3S/c1-15-24(21,22)9-6-19-3-2-16-13(19)12-10-17-14(18-11-12)20-4-7-23-8-5-20/h2-3,10-11,15H,4-9H2,1H3
• InChIKey: VMWZCQDLMKJXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]imidazol-1-yl}ethanesulfonamide
• 别名: N-methyl-2-[2-(2-morpholin-4-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.3808775
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0038475
• LogD (pH = 7.4): -0.5932898
• Log P: -0.582868
• 摩尔折射率: 100.2429 cm^3
• 极化性: 35.00378 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.64
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5