N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 539377
• 分子式: C12H20FN5O3S
• 平均质量: 333.3823032
• 单一同位素质量: 333.12708875
• SMILES: S(=O)(=O)(N(CCNc1nc(c(cn1)F)N1CCOCC1)C)C
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20FN5O3S/c1-17(22(2,19)20)4-3-14-12-15-9-10(13)11(16-12)18-5-7-21-8-6-18/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: FYSNAEWPRZRFDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-N-methylmethanesulfonamide
• 别名: N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 15.672234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.59229076
• LogD (pH = 7.4): -0.43390238
• Log P: -0.43141985
• 摩尔折射率: 82.7864 cm^3
• 极化性: 30.709883 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5