3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 443896
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N6O2/c1-13-15(14(2)23-22-13)3-4-18(26)25-6-5-16-17(11-25)20-12-21-19(16)24-7-9-27-10-8-24/h12H,3-11H2,1-2H3,(H,22,23)
• InChIKey: LBLFIMJETGUGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7171525
• LogD (pH = 7.4): 0.73715246
• Log P: 0.73741186
• Molar Refractivity: 104.8917 cm^3
• Polarizability: 38.488384 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.42
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4