2-[2-(2-ethylmorpholin-4-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 342082
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(OCC1)CC)N1CCOCC1
• Canonical SMILES: CCC1OCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-13-12-22(7-10-26-13)17-19-11-14(18(2,3)16(23)24)15(20-17)21-5-8-25-9-6-21/h11,13H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: OMAVYIWQRGMNKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7077286
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0800422
• LogD (pH = 7.4): 0.29004025
• Log P: 1.1095464
• 摩尔折射率: 99.3139 cm^3
• 极化性: 37.10175 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.73
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5