4-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase ID: 508970
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-4-26-15(2)13-18(16(26)3)21(27)25-11-9-24(10-12-25)20-17-7-5-6-8-19(17)22-14-23-20/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: GXJNHGHHVUYQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC Traditional name: 4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]quinazoline
• Synonyms: 4-{4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0487673
• LogD (pH = 7.4): 3.1143374
• Log P: 3.115243
• Molar Refractivity: 109.2379 cm^3
• Polarizability: 41.0939 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -3.17
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3