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

• ChemBase ID: 338980
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1c(c(ccc1)C)O)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cccc(c1O)C)c1ccncc1)C
• InChI: InChI=1S/C22H23N5O2/c1-14-5-4-6-17(19(14)28)22(29)27-12-9-16-18(13-27)24-20(25-21(16)26(2)3)15-7-10-23-11-8-15/h4-8,10-11,28H,9,12-13H2,1-3H3
• InChIKey: OWQYCWHSWRANCM-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]-6-methylphenol
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methylphenol
• Synonyms: 2-{[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.546717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0009727
• LogD (pH = 7.4): 3.9989648
• Log P: 4.029116
• Molar Refractivity: 124.0125 cm^3
• Polarizability: 42.323734 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