N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide

• ChemBase ID: 647229
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C23H29N5O/c1-13-7-8-16-14(9-13)19(28-27-16)20(29)25-17-10-23(5,6)11-18-15(17)12-24-21(26-18)22(2,3)4/h7-9,12,17H,10-11H2,1-6H3,(H,25,29)(H,27,28)
• InChIKey: OWQZDQFUOFKTSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-5-methyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.409617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8901067
• LogD (pH = 7.4): 4.8864555
• Log P: 4.8905683
• Molar Refractivity: 115.1028 cm^3
• Polarizability: 44.585884 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -5.05
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3