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

• ChemBase编号: 523226
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(Cc1ccccc1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,18(25)26)16-13-21-19(22-17(16)24-9-11-27-12-10-24)23(3)14-15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3,(H,25,26)
• InChIKey: LBTQYXIFLHNKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7512484
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0873091
• LogD (pH = 7.4): 1.3227247
• Log P: 2.115904
• 摩尔折射率: 105.9092 cm^3
• 极化性: 39.305378 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: 2.77
• LOG S: -3.87
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6