2-[2-(6-hydroxy-1,4-oxazepan-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 424066
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(O)COCC1)N1CCOCC1
• Canonical SMILES: OC1COCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H26N4O5/c1-17(2,15(23)24)13-9-18-16(21-5-8-26-11-12(22)10-21)19-14(13)20-3-6-25-7-4-20/h9,12,22H,3-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: SERQWRGIXSFHOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6378708
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.4945714
• LogD (pH = 7.4): -1.2843261
• Log P: -0.46593726
• 摩尔折射率: 96.3336 cm^3
• 极化性: 35.941467 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.19
• LOG S: -1.31
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 4