4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol

• ChemBase ID: 430844
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1ccc(cc1)O)CC2)N(C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-25(2)21-18-12-13-26(22(28)16-8-10-17(27)11-9-16)14-19(18)23-20(24-21)15-6-4-3-5-7-15/h3-11,27H,12-14H2,1-2H3
• InChIKey: ZHYBBVAGQBGWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• IUPAC Traditional name: 4-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenol
• Synonyms: 4-{[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.456933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.078114
• LogD (pH = 7.4): 4.0762677
• Log P: 4.113076
• Molar Refractivity: 121.1282 cm^3
• Polarizability: 41.45159 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.19
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3