2-({1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidin-4-yl}formamido)acetamide

• ChemBase ID: 319231
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC(=O)N)CC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)15-4-5-17-16(10-15)13(3)23-20(24-17)25-8-6-14(7-9-25)19(27)22-11-18(21)26/h4-5,10,12,14H,6-9,11H2,1-3H3,(H2,21,26)(H,22,27)
• InChIKey: UJFILUZMZCWKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidin-4-yl}formamido)acetamide
• IUPAC Traditional name: 2-{[1-(6-isopropyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6981406
• LogD (pH = 7.4): 1.7484728
• Log P: 1.7491565
• Molar Refractivity: 104.965 cm^3
• Polarizability: 40.81162 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.86
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4