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

• ChemBase编号: 597150
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC(CC)CC)N1CCOCC1
• Canonical SMILES: CCC(CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)CC
• InChI: InChI=1S/C18H30N4O3/c1-5-13(6-2)11-19-17-20-12-14(18(3,4)16(23)24)15(21-17)22-7-9-25-10-8-22/h12-13H,5-11H2,1-4H3,(H,23,24)(H,19,20,21)
• InChIKey: WXUXEIQSSIYWIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6736555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8559471
• LogD (pH = 7.4): 1.2369453
• Log P: 1.8766778
• 摩尔折射率: 100.008 cm^3
• 极化性: 37.09466 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.92
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8