1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methoxyphenoxy)propan-1-one

• ChemBase ID: 765602
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1cc(OC)ccc1)C)CC2)N(C)C
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCc2c(C1)ncnc2N(C)C)C
• InChI: InChI=1S/C19H24N4O3/c1-13(26-15-7-5-6-14(10-15)25-4)19(24)23-9-8-16-17(11-23)20-12-21-18(16)22(2)3/h5-7,10,12-13H,8-9,11H2,1-4H3
• InChIKey: FWRXRQGPPVTQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methoxyphenoxy)propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(3-methoxyphenoxy)propan-1-one
• Synonyms: 7-[2-(3-methoxyphenoxy)propanoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.229334
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9490294
• LogD (pH = 7.4): 1.9696158
• Log P: 1.9698849
• Molar Refractivity: 99.9849 cm^3
• Polarizability: 37.684204 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.08
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5