3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 664667
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-17-8-2-3-9-18(17)25-19(23-14)13-22-21(28)24-15-6-4-7-16(12-15)26-11-5-10-20(26)27/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,22,24,28)
• InChIKey: XXBUVNMRHJHBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3858979
• LogD (pH = 7.4): 2.386032
• Log P: 2.3860345
• Molar Refractivity: 107.8061 cm^3
• Polarizability: 40.2369 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -4.22
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4