2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 316681
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(onc1C)C)N1CCOCC1
• Canonical SMILES: Cc1onc(c1CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H25N5O4/c1-11-13(12(2)27-22-11)9-19-17-20-10-14(18(3,4)16(24)25)15(21-17)23-5-7-26-8-6-23/h10H,5-9H2,1-4H3,(H,24,25)(H,19,20,21)
• InChIKey: MANFKWUZSZTSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.3347385
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.12944767
• LogD (pH = 7.4): -0.51948416
• Log P: 0.1472519
• 摩尔折射率: 102.8576 cm^3
• 极化性: 37.07069 Å^3
• 极化表面积: 113.61 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: 7
• 质子供体: 2
• Log P: -0.1
• LOG S: -1.46
• 极化表面积: 113.61 Å^2
• 可自由旋转的化学键: 6