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

• ChemBase ID: 825983
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12c(ncnc1CN(C(=O)CCc1nc3c([nH]1)ccc(c3C)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H26N6O/c1-13-5-6-16-20(14(13)2)25-18(24-16)7-8-19(28)27-10-9-15-17(11-27)22-12-23-21(15)26(3)4/h5-6,12H,7-11H2,1-4H3,(H,24,25)
• InChIKey: SKSYQTSNQYNECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8210659
• LogD (pH = 7.4): 2.4773881
• Log P: 2.4995084
• Molar Refractivity: 110.8069 cm^3
• Polarizability: 42.315964 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.09
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4