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

• ChemBase ID: 651498
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nc(c(c1NCCc1[nH]c(=O)c2c(n1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C18H22N6O/c1-11-12(2)20-18(24(3)4)23-16(11)19-10-9-15-21-14-8-6-5-7-13(14)17(25)22-15/h5-8H,9-10H2,1-4H3,(H,19,20,23)(H,21,22,25)
• InChIKey: JWVGSUBNHBPZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.898393
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54863465
• LogD (pH = 7.4): 1.8619438
• Log P: 2.2603748
• Molar Refractivity: 102.7671 cm^3
• Polarizability: 35.96293 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.9
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5