2-methyl-2-{2-[methyl(2-methylpropyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}propanoic acid

• ChemBase编号: 354986
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC(C)C)C)N1CCOCC1
• Canonical SMILES: CC(CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-12(2)11-20(5)16-18-10-13(17(3,4)15(22)23)14(19-16)21-6-8-24-9-7-21/h10,12H,6-9,11H2,1-5H3,(H,22,23)
• InChIKey: RFRRNWFBCGXXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7388003
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6059524
• LogD (pH = 7.4): 0.87431735
• Log P: 1.6326203
• 摩尔折射率: 95.0408 cm^3
• 极化性: 35.259743 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.32
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6