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

• ChemBase ID: 514406
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(=O)CCC)CC2)N(C)C
• Canonical SMILES: CCCC(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-4-8-17(25)20(26)24-12-11-15-16(13-24)21-18(22-19(15)23(2)3)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3
• InChIKey: JUEPAMAGIYDLFS-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]pentane-1,2-dione
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]pentane-1,2-dione
• Synonyms: 1-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.968803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9917586
• LogD (pH = 7.4): 4.025796
• Log P: 4.026248
• Molar Refractivity: 113.0507 cm^3
• Polarizability: 38.909428 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -3.28
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5