N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide

• ChemBase ID: 640839
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H26N6O2/c1-22(2)11-17(24-20(29)19-14-5-3-4-6-16(14)26-27-19)15-13-23-21(25-18(15)12-22)28-7-9-30-10-8-28/h3-6,13,17H,7-12H2,1-2H3,(H,24,29)(H,26,27)
• InChIKey: LYYPFEYTGFXEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]-1H-indazole-3-carboxamide
• Synonyms: N-(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.218921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5707114
• LogD (pH = 7.4): 2.5691032
• Log P: 2.5755417
• Molar Refractivity: 115.1839 cm^3
• Polarizability: 43.99802 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -4.21
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 3