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

• ChemBase ID: 342007
• Molecular Formular: C16H24N4O4
• Molecular Mass: 336.38616
• Monoisotopic Mass: 336.17975527
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cnc(nc1)NC)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-17-15-18-9-12(10-19-15)13(21)20-7-3-5-16(11-20,14(22)23)6-4-8-24-2/h9-10H,3-8,11H2,1-2H3,(H,22,23)(H,17,18,19)
• InChIKey: ORVLJBIWTXARQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6897163
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4408778
• LogD (pH = 7.4): -2.9345164
• Log P: 0.37990966
• Molar Refractivity: 90.3447 cm^3
• Polarizability: 33.349075 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -2.01
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 7