4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]morpholine-2-carboxamide

• ChemBase编号: 836552
• 分子式: C11H16FN5O2
• 平均质量: 269.2754432
• 单一同位素质量: 269.128803
• SMILES: n1c(N2CC(C(=O)N)OCC2)ncc(c1N(C)C)F
• Canonical SMILES: NC(=O)C1OCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H16FN5O2/c1-16(2)10-7(12)5-14-11(15-10)17-3-4-19-8(6-17)9(13)18/h5,8H,3-4,6H2,1-2H3,(H2,13,18)
• InChIKey: LQKVWYLDSMVSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]morpholine-2-carboxamide
• IUPAC传统名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]morpholine-2-carboxamide
• 别名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460388
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22266753
• LogD (pH = 7.4): 0.34444842
• Log P: 0.3462652
• 摩尔折射率: 68.782 cm^3
• 极化性: 24.72561 Å^3
• 极化表面积: 84.58 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: 0.99
• LOG S: -1.95
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3