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

• ChemBase编号: 623012
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(COCC1)CO)N1CCOCC1
• Canonical SMILES: OCC1COCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O5/c1-18(2,16(24)25)14-9-19-17(20-15(14)21-3-6-26-7-4-21)22-5-8-27-12-13(10-22)11-23/h9,13,23H,3-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: RNIGKBKMJIPQKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6824894
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.49724644
• LogD (pH = 7.4): -1.2712573
• Log P: -0.46901914
• 摩尔折射率: 101.2208 cm^3
• 极化性: 37.76755 Å^3
• 极化表面积: 108.25 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: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -1.52
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 5