1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one

• ChemBase ID: 428142
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1c(c2c(nc1N)CCCC2)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C13H20N6O/c14-12-17-10-4-2-1-3-9(10)11(18-12)15-5-7-19-8-6-16-13(19)20/h1-8H2,(H,16,20)(H3,14,15,17,18)
• InChIKey: VFECBNSHKJGJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one
• Synonyms: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.592323
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4731497
• LogD (pH = 7.4): -0.17243643
• Log P: 0.2571458
• Molar Refractivity: 78.8291 cm^3
• Polarizability: 28.167017 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.71
• LOG S: -1.74
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4