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

• ChemBase ID: 546443
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)Cc1c(O)cccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C23H24N4O2/c1-26(2)23-18-12-13-27(21(29)14-17-10-6-7-11-20(17)28)15-19(18)24-22(25-23)16-8-4-3-5-9-16/h3-11,28H,12-15H2,1-2H3
• InChIKey: GOTHYJNIRSFTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethanone
• Synonyms: 2-{2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.28611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.154959
• LogD (pH = 7.4): 4.183526
• Log P: 4.1895638
• Molar Refractivity: 125.1796 cm^3
• Polarizability: 43.51385 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.85
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4