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

• ChemBase ID: 602696
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1574229
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.4847746
• LogD (pH = 7.4): -1.1536062
• Log P: -1.1077366
• Molar Refractivity: 92.0119 cm^3
• Polarizability: 34.168186 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -4.89
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4