methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 851531
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C16H17N5O3/c1-24-16(23)21-8-6-20(7-9-21)15(22)13-10-18-14(19-11-13)12-2-4-17-5-3-12/h2-5,10-11H,6-9H2,1H3
• InChIKey: PHSALEQEOJKEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• Synonyms: methyl 4-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15892112
• LogD (pH = 7.4): 0.16084056
• Log P: 0.1608651
• Molar Refractivity: 96.7932 cm^3
• Polarizability: 33.022785 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.33
• LOG S: -1.76
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3