4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase编号: 747670
• 分子式: C14H20FN5O4
• 平均质量: 341.3381032
• 单一同位素质量: 341.14993237
• SMILES: n1c(N2CC(CN(C(=O)CCC(=O)O)CC2)O)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCN(CC(C1)O)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H20FN5O4/c1-16-13-10(15)6-17-14(18-13)20-5-4-19(7-9(21)8-20)11(22)2-3-12(23)24/h6,9,21H,2-5,7-8H2,1H3,(H,23,24)(H,16,17,18)
• InChIKey: VKYMGXRKNCNEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC传统名: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• 别名: 4-{4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 3.8804553
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3118043
• LogD (pH = 7.4): -3.82749
• Log P: -2.0457857
• 摩尔折射率: 84.9977 cm^3
• 极化性: 30.79381 Å^3
• 极化表面积: 118.89 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: 3
• Log P: 1.83
• LOG S: -3.25
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 5