5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 771924
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H31N5O3/c1-27(2)13-19(10-11-35-27)30-25(33)22-15-29-32(24(22)17-5-6-17)26-28-14-18-7-4-16-8-9-20(34-3)12-21(16)23(18)31-26/h8-9,12,14-15,17,19H,4-7,10-11,13H2,1-3H3,(H,30,33)
• InChIKey: FIZAPTFLZQGHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.596052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.608839
• LogD (pH = 7.4): 3.6088457
• Log P: 3.6088462
• Molar Refractivity: 134.3883 cm^3
• Polarizability: 51.628872 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -7.16
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4