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

• ChemBase编号: 500574
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(C)cccc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCc1ccccc1C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-6-4-5-7-15(14)12-21-19-22-13-16(20(2,3)18(25)26)17(23-19)24-8-10-27-11-9-24/h4-7,13H,8-12H2,1-3H3,(H,25,26)(H,21,22,23)
• InChIKey: XLLBKZRSQGMLBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6923335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9612448
• LogD (pH = 7.4): 1.3104825
• Log P: 1.9835168
• 摩尔折射率: 106.7156 cm^3
• 极化性: 39.23017 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: 1.58
• LOG S: -2.85
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6