2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase ID: 683009
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C27H33N5O3/c1-18(2)21-6-7-23-22(17-21)19(3)28-27(29-23)32-10-8-20(9-11-32)25(33)30-12-14-31(15-13-30)26(34)24-5-4-16-35-24/h4-7,16-18,20H,8-15H2,1-3H3
• InChIKey: HGLVTZJNQOGYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC Traditional name: 2-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-isopropyl-4-methylquinazoline
• Synonyms: 2-(4-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-6-isopropyl-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2392106
• LogD (pH = 7.4): 3.2895448
• Log P: 3.290227
• Molar Refractivity: 135.3376 cm^3
• Polarizability: 51.858334 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -5.89
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3