3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 661822
• 分子式: C14H17FN6O2S
• 平均质量: 352.3871832
• 单一同位素质量: 352.11177303
• SMILES: n1c(c(cnc1NCCC(=O)Nc1nccs1)F)N1CCOCC1
• Canonical SMILES: O=C(Nc1nccs1)CCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H17FN6O2S/c15-10-9-18-13(20-12(10)21-4-6-23-7-5-21)16-2-1-11(22)19-14-17-3-8-24-14/h3,8-9H,1-2,4-7H2,(H,16,18,20)(H,17,19,22)
• InChIKey: ASKZFVUWBYERCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.768837
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1569973
• LogD (pH = 7.4): 1.3176378
• Log P: 1.3203433
• 摩尔折射率: 90.6381 cm^3
• 极化性: 32.143234 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6