2-{2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 430245
• 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(CO)(C)C)N1CCOCC1
• Canonical SMILES: OCC(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)(C)C
• InChI: InChI=1S/C16H26N4O4/c1-15(2,10-21)19-14-17-9-11(16(3,4)13(22)23)12(18-14)20-5-7-24-8-6-20/h9,21H,5-8,10H2,1-4H3,(H,22,23)(H,17,18,19)
• InChIKey: SQXGOFGTZWEJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8319595
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.26034844
• LogD (pH = 7.4): -0.93766785
• Log P: -0.23473713
• 摩尔折射率: 92.4111 cm^3
• 极化性: 34.08671 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: -0.59
• LOG S: -0.77
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6