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

• ChemBase ID: 736406
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccc(cc1CC2)OC)CC
• InChI: InChI=1S/C24H30N6O2/c1-5-29(6-2)12-11-25-23(31)21-15-27-30(16(21)3)24-26-14-18-8-7-17-13-19(32-4)9-10-20(17)22(18)28-24/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,25,31)
• InChIKey: QWGBPJHJVOJJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.037557278
• LogD (pH = 7.4): 1.6109072
• Log P: 3.2589993
• Molar Refractivity: 127.1787 cm^3
• Polarizability: 48.39428 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.56
• LOG S: -4.92
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4