1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 510468
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(nc(nc1CN(C(=O)Cc1c(O)cccc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)Cc1ccccc1O
• InChI: InChI=1S/C18H22N4O2/c1-12-19-15-11-22(9-8-14(15)18(20-12)21(2)3)17(24)10-13-6-4-5-7-16(13)23/h4-7,23H,8-11H2,1-3H3
• InChIKey: PPKPIGLZTNCKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-hydroxyphenyl)ethanone
• Synonyms: 2-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.151596
• LogD (pH = 7.4): 2.3375552
• Log P: 2.3462243
• Molar Refractivity: 94.3929 cm^3
• Polarizability: 35.00539 Å^3
• Polar Surface Area: 69.56 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: 1.25
• LOG S: -2.07
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3