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

• ChemBase ID: 600399
• Molecular Formular: C19H24N6O4
• Molecular Mass: 400.43166
• Monoisotopic Mass: 400.18590328
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC1c2c(nc(nc2)N2CCOCC2)CC(C1)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C19H24N6O4/c1-19(2)8-13(21-16(27)12-7-15(26)24-18(28)23-12)11-10-20-17(22-14(11)9-19)25-3-5-29-6-4-25/h7,10,13H,3-6,8-9H2,1-2H3,(H,21,27)(H2,23,24,26,28)
• InChIKey: JDVKUJBLHDTQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8177
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.0031794722
• LogD (pH = 7.4): -0.008024789
• Log P: 0.008136221
• Molar Refractivity: 105.5012 cm^3
• Polarizability: 39.23513 Å^3
• Polar Surface Area: 125.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.3
• LOG S: -3.69
• Polar Surface Area: 133.07 Å^2
• Rotatable Bonds: 3