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

• ChemBase编号: 742635
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(OC)cccc1)N1CCOCC1
• Canonical SMILES: COc1ccccc1CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H26N4O4/c1-20(2,18(25)26)15-13-22-19(23-17(15)24-8-10-28-11-9-24)21-12-14-6-4-5-7-16(14)27-3/h4-7,13H,8-12H2,1-3H3,(H,25,26)(H,21,22,23)
• InChIKey: HRIPKYSOQYYOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5854936
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2849882
• LogD (pH = 7.4): 0.634628
• Log P: 1.3057541
• 摩尔折射率: 108.1376 cm^3
• 极化性: 40.005108 Å^3
• 极化表面积: 96.81 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: 1.03
• LOG S: -2.5
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7