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

• ChemBase ID: 499848
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(c(cc1)O)Cl)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H19ClN4O2/c1-10-19-14-9-22(7-6-12(14)16(20-10)21(2)3)17(24)11-4-5-15(23)13(18)8-11/h4-5,8,23H,6-7,9H2,1-3H3
• InChIKey: YQGHVOMBGIEIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9594088
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6246243
• LogD (pH = 7.4): 2.2550547
• Log P: 2.7166348
• Molar Refractivity: 95.1463 cm^3
• Polarizability: 34.876842 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.31
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2