3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 331879
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21N5O/c24-17(15-12-14-4-1-2-5-16(14)21-13-15)22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3,6-7,12-13H,1-2,4-5,8-11H2
• InChIKey: HHGIBOJADHVWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8284086
• LogD (pH = 7.4): 1.8726578
• Log P: 1.8732514
• Molar Refractivity: 92.9902 cm^3
• Polarizability: 34.33697 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.92
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2