2-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 621782
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N6O2/c19-18-20-8-5-13(22-18)11-6-9-24(10-7-11)17(26)15-21-14-4-2-1-3-12(14)16(25)23-15/h1-5,8,11H,6-7,9-10H2,(H2,19,20,22)(H,21,23,25)
• InChIKey: OTRVMZUOAXAGOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
• Synonyms: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7647176
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6958404
• LogD (pH = 7.4): 0.56580937
• Log P: 0.7008662
• Molar Refractivity: 98.4988 cm^3
• Polarizability: 35.493584 Å^3
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -3.05
• Polar Surface Area: 117.86 Å^2
• Rotatable Bonds: 2