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

• ChemBase ID: 574308
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(ncnc1CN(C(=O)CCc1c(nc(nc1C)O)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H24N6O2/c1-11-13(12(2)22-18(26)21-11)5-6-16(25)24-8-7-14-15(9-24)19-10-20-17(14)23(3)4/h10H,5-9H2,1-4H3,(H,21,22,26)
• InChIKey: PVPQHRDRLZXTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: 5-{3-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0143832
• LogD (pH = 7.4): 1.0349779
• Log P: 1.0352476
• Molar Refractivity: 100.1628 cm^3
• Polarizability: 36.860977 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.86
• LOG S: -2.37
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4