5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 747448
• Molecular Formular: C26H32N6O2
• Molecular Mass: 460.57128
• Monoisotopic Mass: 460.25867429
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc2c3c(cc(cc3)OC)CCc2cn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C26H32N6O2/c1-4-31(5-2)13-12-27-25(33)22-16-29-32(24(22)17-6-7-17)26-28-15-19-9-8-18-14-20(34-3)10-11-21(18)23(19)30-26/h10-11,14-17H,4-9,12-13H2,1-3H3,(H,27,33)
• InChIKey: IBABUFKYNNJLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.46132895
• LogD (pH = 7.4): 2.0346766
• Log P: 3.6827688
• Molar Refractivity: 134.3721 cm^3
• Polarizability: 51.348053 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.474283
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.7
• LOG S: -5.66
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1