2-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}-N-methylpyridine-3-carboxamide

• ChemBase ID: 625555
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(nc2c(C(Nc3c(C(=O)NC)cccn3)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: CNC(=O)c1cccnc1NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H28N6O2/c1-21(2)11-16(25-18-14(19(28)22-3)5-4-6-23-18)15-13-24-20(26-17(15)12-21)27-7-9-29-10-8-27/h4-6,13,16H,7-12H2,1-3H3,(H,22,28)(H,23,25)
• InChIKey: MIRYNRDWVKJDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134704
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.180238
• LogD (pH = 7.4): 2.3632617
• Log P: 2.3661926
• Molar Refractivity: 113.8912 cm^3
• Polarizability: 41.780968 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.52
• LOG S: -5.1
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4