2-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 682295
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1cn(nc1)CC)N1CCOCC1
• Canonical SMILES: CCn1ncc(c1)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-4-24-12-13(10-21-24)9-19-17-20-11-14(18(2,3)16(25)26)15(22-17)23-5-7-27-8-6-23/h10-12H,4-9H2,1-3H3,(H,25,26)(H,19,20,22)
• InChIKey: MVQYKUADOGTFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(1-ethylpyrazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.5772243
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.22635834
• LogD (pH = 7.4): -0.4237673
• Log P: 0.24658215
• 摩尔折射率: 115.3264 cm^3
• 极化性: 37.930744 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7