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

• ChemBase编号: 595362
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC(O)C)N1CCOCC1
• Canonical SMILES: CC(CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)O
• InChI: InChI=1S/C15H24N4O4/c1-10(20)8-16-14-17-9-11(15(2,3)13(21)22)12(18-14)19-4-6-23-7-5-19/h9-10,20H,4-8H2,1-3H3,(H,21,22)(H,16,17,18)
• InChIKey: FGCWMWXGPCASKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6227894
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.55349386
• LogD (pH = 7.4): -1.1879942
• Log P: -0.53288835
• 摩尔折射率: 87.7729 cm^3
• 极化性: 32.258854 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.94
• LOG S: -0.37
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6