5-(3-phenylpiperazine-1-carbonyl)-4-propylpyrimidine

• ChemBase ID: 481666
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-2-6-16-15(11-19-13-21-16)18(23)22-10-9-20-17(12-22)14-7-4-3-5-8-14/h3-5,7-8,11,13,17,20H,2,6,9-10,12H2,1H3
• InChIKey: KCPLKXQLNPBFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpiperazine-1-carbonyl)-4-propylpyrimidine
• IUPAC Traditional name: 5-(3-phenylpiperazine-1-carbonyl)-4-propylpyrimidine
• Synonyms: 5-[(3-phenylpiperazin-1-yl)carbonyl]-4-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16622849
• LogD (pH = 7.4): 1.6561481
• Log P: 1.8725144
• Molar Refractivity: 90.4517 cm^3
• Polarizability: 34.576332 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4