2-{5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 556199
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O2/c1-12-21-17-11-26(9-8-14(17)19(22-12)25(2)3)20(28)16-10-15(23-24-16)13-6-4-5-7-18(13)27/h4-7,10,27H,8-9,11H2,1-3H3,(H,23,24)
• InChIKey: QGPVSXIYRHHJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Polarizability: 40.7125 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.800947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3021219
• LogD (pH = 7.4): 2.4767435
• Log P: 2.4965715
• Molar Refractivity: 108.6706 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.47