4-[4-(5-chloro-2-methylpyrimidine-4-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 621840
• Molecular Formular: C18H17ClN6O
• Molecular Mass: 368.82018
• Monoisotopic Mass: 368.11523687
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)nc(ncc1Cl)C
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2)Cl
• InChI: InChI=1S/C18H17ClN6O/c1-12-20-10-14(19)16(23-12)18(26)25-8-6-24(7-9-25)17-13-4-2-3-5-15(13)21-11-22-17/h2-5,10-11H,6-9H2,1H3
• InChIKey: JHEORFKGPOOUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloro-2-methylpyrimidine-4-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(5-chloro-2-methylpyrimidine-4-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.512867
• LogD (pH = 7.4): 2.5782046
• Log P: 2.5791073
• Molar Refractivity: 100.2559 cm^3
• Polarizability: 38.154003 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -3.0
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2