2-methyl-2-[4-(morpholin-4-yl)-2-[(2-phenylethyl)amino]pyrimidin-5-yl]propanoic acid

• ChemBase编号: 605491
• 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)NCCc1ccccc1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,18(25)26)16-14-22-19(21-9-8-15-6-4-3-5-7-15)23-17(16)24-10-12-27-13-11-24/h3-7,14H,8-13H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: PGPHKIHLVQPMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7816024
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7414463
• LogD (pH = 7.4): 1.1209197
• Log P: 1.763979
• 摩尔折射率: 106.4294 cm^3
• 极化性: 39.23304 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7