3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase ID: 694835
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnc(nc1)NC)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-16-14-17-8-11(9-18-14)12(20)19-6-3-4-15(10-19,13(21)22)5-7-23-2/h8-9H,3-7,10H2,1-2H3,(H,21,22)(H,16,17,18)
• InChIKey: LEPHLYBSUQFAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6124876
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9627165
• LogD (pH = 7.4): -3.408608
• Log P: -0.06465901
• Molar Refractivity: 85.7437 cm^3
• Polarizability: 31.523022 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.36
• LOG S: -1.7
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 6