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

• ChemBase ID: 649106
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1c(ccc(c1)C)O)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)O
• InChI: InChI=1S/C22H23N5O2/c1-14-6-7-19(28)17(11-14)22(29)27-10-8-16-18(13-27)24-20(25-21(16)26(2)3)15-5-4-9-23-12-15/h4-7,9,11-12,28H,8,10,13H2,1-3H3
• InChIKey: AXEYDJUDORKXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.525944
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0066195
• LogD (pH = 7.4): 3.9976325
• Log P: 4.029116
• Molar Refractivity: 124.0125 cm^3
• Polarizability: 42.324 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: 1.92
• LOG S: -3.1
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3