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

• ChemBase ID: 498549
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(c2c(nc1c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C22H23N5O2/c1-14-4-5-17(19(28)12-14)22(29)27-11-8-16-18(13-27)24-20(25-21(16)26(2)3)15-6-9-23-10-7-15/h4-7,9-10,12,28H,8,11,13H2,1-3H3
• InChIKey: OKBTYHWZBKVRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.273251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.000633
• LogD (pH = 7.4): 3.974437
• Log P: 4.029116
• Molar Refractivity: 124.0125 cm^3
• Polarizability: 42.322857 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.94
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3