1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 734555
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(c2c3c(ncn2)cccc3)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H26N6O/c1-15-17(16(2)25(3)24-15)8-9-20(28)26-10-12-27(13-11-26)21-18-6-4-5-7-19(18)22-14-23-21/h4-7,14H,8-13H2,1-3H3
• InChIKey: OYHOGFBDZRGZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 4-{4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-piperazinyl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1702814
• LogD (pH = 7.4): 2.2383406
• Log P: 2.2392778
• Molar Refractivity: 121.8314 cm^3
• Polarizability: 42.240505 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4