1-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 356666
• 分子式: C15H22FN5O3
• 平均质量: 339.3652832
• 单一同位素质量: 339.17066781
• SMILES: n1c(N2CC(CN(C(=O)C)CC2)O)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC1CN(CCN(C1)c1ncc(c(n1)N1CCOCC1)F)C(=O)C
• InChI: InChI=1S/C15H22FN5O3/c1-11(22)20-2-3-21(10-12(23)9-20)15-17-8-13(16)14(18-15)19-4-6-24-7-5-19/h8,12,23H,2-7,9-10H2,1H3
• InChIKey: SHKLHQIRPRPNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477912
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1989042
• LogD (pH = 7.4): -0.09457366
• Log P: -0.09305281
• 摩尔折射率: 87.4137 cm^3
• 极化性: 31.98234 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.01
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 2