5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 658502
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1(c(=O)c2c(nc1)cccc2C)C[C@@H]1NCCC1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)C[C@H]1CCCN1
• InChI: InChI=1S/C14H17N3O/c1-10-4-2-6-12-13(10)14(18)17(9-16-12)8-11-5-3-7-15-11/h2,4,6,9,11,15H,3,5,7-8H2,1H3/t11-/m1/s1
• InChIKey: OGIGQWSSIQGXFK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4-one
• Synonyms: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6675256
• LogD (pH = 7.4): -1.1616024
• Log P: 1.5630003
• Molar Refractivity: 72.7729 cm^3
• Polarizability: 26.74869 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.1
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2