N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 762468
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N5O3/c1-18(2,3)16-20-9-10-12(7-19(4,5)8-13(10)22-16)21-15(26)11-6-14(25)24-17(27)23-11/h6,9,12H,7-8H2,1-5H3,(H,21,26)(H2,23,24,25,27)
• InChIKey: VLOJRBSPXGMRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8176985
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.019556
• LogD (pH = 7.4): 2.0040221
• Log P: 2.0201745
• Molar Refractivity: 100.3789 cm^3
• Polarizability: 37.982746 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.95
• LOG S: -2.72
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 3