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

• ChemBase ID: 407043
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(ncnc1CN(C(=O)CC1C(=O)Nc3c1c(cc(c3)C)C)CC2)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-12-7-13(2)19-15(21(28)24-16(19)8-12)9-18(27)26-6-5-14-17(10-26)22-11-23-20(14)25(3)4/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,24,28)
• InChIKey: HMGFFCKVXDHUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0105827
• LogD (pH = 7.4): 2.0311697
• Log P: 2.0314403
• Molar Refractivity: 110.9302 cm^3
• Polarizability: 40.321205 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: 1.88
• LOG S: -3.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3