2-{2-[(4-hydroxybutan-2-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 747668
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(CCO)C)N1CCOCC1
• Canonical SMILES: OCCC(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C16H26N4O4/c1-11(4-7-21)18-15-17-10-12(16(2,3)14(22)23)13(19-15)20-5-8-24-9-6-20/h10-11,21H,4-9H2,1-3H3,(H,22,23)(H,17,18,19)
• InChIKey: CNWYNZGBUPCTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-hydroxybutan-2-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(4-hydroxybutan-2-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(3-hydroxy-1-methylpropyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.8207214
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.48246396
• LogD (pH = 7.4): -1.123811
• Log P: -0.4584743
• 摩尔折射率: 92.6383 cm^3
• 极化性: 34.08682 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.72
• LOG S: -0.66
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7