2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 521386
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(nc(c(c1NCc1[nH]c(=O)c2c(n1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C17H20N6O/c1-10-11(2)19-17(23(3)4)22-15(10)18-9-14-20-13-8-6-5-7-12(13)16(24)21-14/h5-8H,9H2,1-4H3,(H,18,19,22)(H,20,21,24)
• InChIKey: XBHTZDQDVSPTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.657286
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.339976
• LogD (pH = 7.4): 1.6588808
• Log P: 2.0233622
• Molar Refractivity: 98.0677 cm^3
• Polarizability: 34.12499 Å^3
• Polar Surface Area: 82.51 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: 1.96
• LOG S: -3.24
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4