1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 533220
• 分子式: C14H20FN5O2
• 平均质量: 309.3393032
• 单一同位素质量: 309.16010313
• SMILES: n1c(N2CC(C(=O)NC)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H20FN5O2/c1-16-13(21)10-2-3-20(9-10)14-17-8-11(15)12(18-14)19-4-6-22-7-5-19/h8,10H,2-7,9H2,1H3,(H,16,21)
• InChIKey: ICOZXOWQRCJTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5518997
• LogD (pH = 7.4): 0.66282004
• Log P: 0.6644511
• 摩尔折射率: 81.4757 cm^3
• 极化性: 29.478008 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.83
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3