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

• ChemBase ID: 317082
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)COC(C)C)CC2)N(C)C
• Canonical SMILES: CC(OCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)26-12-17(25)24-10-7-15-16(11-24)21-18(22-19(15)23(3)4)14-5-8-20-9-6-14/h5-6,8-9,13H,7,10-12H2,1-4H3
• InChIKey: GVBZVBMIIIEOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propan-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-isopropoxyethanone
• Synonyms: 7-(isopropoxyacetyl)-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.749876
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.932058
• LogD (pH = 7.4): 1.9594786
• Log P: 1.9598389
• Molar Refractivity: 111.9407 cm^3
• Polarizability: 38.63686 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.93
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5