2-[2-(4-ethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 633974
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-21-5-7-23(8-6-21)17-19-13-14(18(2,3)16(24)25)15(20-17)22-9-11-26-12-10-22/h13H,4-12H2,1-3H3,(H,24,25)
• InChIKey: QEUKCNWBLSCKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(4-ethylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(4-ethylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.5277038
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.62070304
• LogD (pH = 7.4): -0.5680021
• Log P: -0.4665968
• 摩尔折射率: 102.0953 cm^3
• 极化性: 37.904907 Å^3
• 极化表面积: 82.03 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: 1.42
• LOG S: -5.13
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5