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

• ChemBase编号: 354420
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(CC)C)N1CCOCC1
• Canonical SMILES: CCC(Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C16H26N4O3/c1-5-11(2)18-15-17-10-12(16(3,4)14(21)22)13(19-15)20-6-8-23-9-7-20/h10-11H,5-9H2,1-4H3,(H,21,22)(H,17,18,19)
• InChIKey: LPFOEPBGVJSBBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8207357
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0269985
• LogD (pH = 7.4): 0.38630247
• Log P: 1.0509636
• 摩尔折射率: 90.7532 cm^3
• 极化性: 33.42661 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 0.75
• LOG S: -1.8
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6