2-(2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 854969
• 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)NCc1c([nH]nc1C)C)N1CCOCC1
• Canonical SMILES: Cc1[nH]nc(c1CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-11-13(12(2)23-22-11)9-19-17-20-10-14(18(3,4)16(25)26)15(21-17)24-5-7-27-8-6-24/h10H,5-9H2,1-4H3,(H,22,23)(H,25,26)(H,19,20,21)
• InChIKey: SMIJLIBSEMFSBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7674932
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.07472968
• LogD (pH = 7.4): -0.5730159
• Log P: 0.0894193
• 摩尔折射率: 105.103 cm^3
• 极化性: 37.855854 Å^3
• 极化表面积: 116.26 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: 0.14
• LOG S: -2.96
• 极化表面积: 116.26 Å^2
• 可自由旋转的化学键: 6