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

• ChemBase ID: 352942
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(cc(cc1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-12-6-7-14(16(25)10-12)18(26)24-9-8-13-15(11-24)20-19(23(4)5)21-17(13)22(2)3/h6-7,10,25H,8-9,11H2,1-5H3
• InChIKey: SVIJDYXKMWJRNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.275134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9953456
• LogD (pH = 7.4): 3.4746032
• Log P: 3.5427487
• Molar Refractivity: 105.1329 cm^3
• Polarizability: 37.779346 Å^3
• Polar Surface Area: 72.8 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: 2.55
• LOG S: -3.39
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3