4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 705358
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H24N6O2/c1-12(27)23-15-7-9-26(11-15)20-16-6-8-22-10-17(16)24-19(25-20)14-4-2-13(3-5-14)18(21)28/h2-5,15,22H,6-11H2,1H3,(H2,21,28)(H,23,27)
• InChIKey: GSGSVMSVTOKNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[4-(3-acetamidopyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-{4-[3-(acetylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978463
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7906365
• LogD (pH = 7.4): -0.035357278
• Log P: 0.75813484
• Molar Refractivity: 117.9495 cm^3
• Polarizability: 40.558216 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.34
• LOG S: -2.99
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4