1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 782846
• 分子式: C14H20FN5O3
• 平均质量: 325.3387032
• 单一同位素质量: 325.15501775
• SMILES: n1c(N2CC(C(=O)O)CNCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: OC(=O)C1CNCCN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C14H20FN5O3/c15-11-8-17-14(18-12(11)19-3-5-23-6-4-19)20-2-1-16-7-10(9-20)13(21)22/h8,10,16H,1-7,9H2,(H,21,22)
• InChIKey: ZDRQWPKJNGWULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7368155
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8800517
• LogD (pH = 7.4): -1.8801306
• Log P: -1.8778855
• 摩尔折射率: 82.7262 cm^3
• 极化性: 30.357407 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -4.49
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3