ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 664031
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C23H30N4O3/c1-3-30-21(29)23(12-7-11-18-9-5-4-6-10-18)13-8-14-27(16-23)20(28)19-15-17(2)25-22(24)26-19/h4-6,9-10,15H,3,7-8,11-14,16H2,1-2H3,(H2,24,25,26)
• InChIKey: NIZJNONJUFIWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-amino-6-methylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -3.8
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.4690442
• LogD (pH = 7.4): 3.47004
• Log P: 3.4700527
• Molar Refractivity: 116.6046 cm^3
• Polarizability: 44.10399 Å^3
• Polar Surface Area: 98.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.17758
• H Acceptors: 5