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

• ChemBase ID: 370066
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCN1CCCC1=O)c1cccnc1
• InChI: InChI=1S/C21H26N6O2/c1-15(28)27-12-7-17-18(14-27)24-20(16-5-2-8-22-13-16)25-21(17)23-9-4-11-26-10-3-6-19(26)29/h2,5,8,13H,3-4,6-7,9-12,14H2,1H3,(H,23,24,25)
• InChIKey: DHNXYVYHVUNSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.495203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32726783
• LogD (pH = 7.4): 0.35107717
• Log P: 0.35138875
• Molar Refractivity: 122.1361 cm^3
• Polarizability: 42.11731 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -3.15
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6