7-chloro-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 584631
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: n1(c(=O)c2c(nc1)cc(cc2)Cl)C(Cc1nc(ccc1)C)C
• Canonical SMILES: Clc1ccc2c(c1)ncn(c2=O)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C17H16ClN3O/c1-11-4-3-5-14(20-11)8-12(2)21-10-19-16-9-13(18)6-7-15(16)17(21)22/h3-7,9-10,12H,8H2,1-2H3
• InChIKey: MVQHDDMAZPPRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-chloro-3-[1-(6-methylpyridin-2-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 7-chloro-3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.739343
• LogD (pH = 7.4): 2.9227557
• Log P: 2.925693
• Molar Refractivity: 88.2441 cm^3
• Polarizability: 32.84036 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -2.48
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3