3-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 331779
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(nc(nc1CN(C(=O)CC1C(=O)Nc3c1cc(cc3)C)CC2)C)N(C)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCc3c(C1)nc(nc3N(C)C)C)cc(cc2)C
• InChI: InChI=1S/C21H25N5O2/c1-12-5-6-17-15(9-12)16(21(28)24-17)10-19(27)26-8-7-14-18(11-26)22-13(2)23-20(14)25(3)4/h5-6,9,16H,7-8,10-11H2,1-4H3,(H,24,28)
• InChIKey: MCAFHPGIHIGLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-{2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-5-methyl-1,3-dihydroindol-2-one
• Synonyms: 3-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-5-methyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.863593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1357002
• LogD (pH = 7.4): 2.3272276
• Log P: 2.3303132
• Molar Refractivity: 110.5134 cm^3
• Polarizability: 40.321293 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3