4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 602696
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(nc(cc1N1CC(N(CC1)C)C(=O)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H25N5O3/c1-3-12-10-14(18-16(17-12)20-6-8-24-9-7-20)21-5-4-19(2)13(11-21)15(22)23/h10,13H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: KFQDGWYOTBSQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1574229
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4847746
• LogD (pH = 7.4): -1.1536062
• Log P: -1.1077366
• 摩尔折射率: 92.0119 cm^3
• 极化性: 34.168186 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.89
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4