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

• ChemBase ID: 718665
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c12c(ncnc1CN(C(=O)C(Oc1ccccc1)C(C)C)CC2)N(C)C
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ncnc2N(C)C)Oc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)18(26-15-8-6-5-7-9-15)20(25)24-11-10-16-17(12-24)21-13-22-19(16)23(3)4/h5-9,13-14,18H,10-12H2,1-4H3
• InChIKey: XGKFWKHBWVGBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-phenoxybutan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-phenoxybutan-1-one
• Synonyms: N,N-dimethyl-7-(3-methyl-2-phenoxybutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.424692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.994196
• LogD (pH = 7.4): 3.0147824
• Log P: 3.0150514
• Molar Refractivity: 102.5173 cm^3
• Polarizability: 38.83496 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.99
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5