6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 340779
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c2)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)ccc(c2)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C20H21N3O2/c1-13(23-9-2-3-10-23)14-5-4-6-15(11-14)16-7-8-18-17(12-16)19(24)22-20(25)21-18/h4-8,11-13H,2-3,9-10H2,1H3,(H2,21,22,24,25)
• InChIKey: VBGPYYGWEBNFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-dihydroquinazoline-2,4-dione
• Synonyms: 6-[3-(1-pyrrolidin-1-ylethyl)phenyl]quinazoline-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3781062
• LogD (pH = 7.4): 1.484946
• Log P: 3.0879154
• Molar Refractivity: 99.4148 cm^3
• Polarizability: 38.265114 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.38
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 3