5-({[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 766647
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1c(nc2c(c1NCC1N(C(=O)CC1)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCC(=O)N1C)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-13(27)26-9-7-16-17(12-26)23-19(14-4-3-8-21-10-14)24-20(16)22-11-15-5-6-18(28)25(15)2/h3-4,8,10,15H,5-7,9,11-12H2,1-2H3,(H,22,23,24)
• InChIKey: LBCKVENXXRSAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-({[7-acetyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-1-methylpyrrolidin-2-one
• Synonyms: 5-{[(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}-1-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.902145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31539634
• LogD (pH = 7.4): 0.3387384
• Log P: 0.3390437
• Molar Refractivity: 116.9409 cm^3
• Polarizability: 40.279114 Å^3
• Polar Surface Area: 91.32 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: -0.88
• LOG S: -2.53
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4