N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 322794
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCC(N1CCOCC1)c1cnccc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C24H32N6O2/c31-23(26-17-21(18-6-5-9-25-16-18)29-12-14-32-15-13-29)22-19-7-1-2-8-20(19)27-24(28-22)30-10-3-4-11-30/h5-6,9,16,21H,1-4,7-8,10-15,17H2,(H,26,31)
• InChIKey: RMSQUKVRUBSQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.407229
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1622794
• LogD (pH = 7.4): 2.3915453
• Log P: 2.3954115
• Molar Refractivity: 124.5189 cm^3
• Polarizability: 46.880394 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -3.85
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6