2-(pyridin-3-yl)-7-[2-(pyrrolidin-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 489367
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(N1CCCC1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N5O2/c1-2-17(24-9-3-4-10-24)20(27)25-11-7-15-16(13-25)22-18(23-19(15)26)14-6-5-8-21-12-14/h5-6,8,12,17H,2-4,7,9-11,13H2,1H3,(H,22,23,26)
• InChIKey: RNVRWZXXVVKDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-7-[2-(pyrrolidin-1-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-7-[2-(pyrrolidin-1-yl)butanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-pyridin-3-yl-7-(2-pyrrolidin-1-ylbutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.097623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3894558
• LogD (pH = 7.4): -0.6560693
• Log P: 0.12874018
• Molar Refractivity: 103.8375 cm^3
• Polarizability: 39.29258 Å^3
• Polar Surface Area: 77.9 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: 1.97
• LOG S: -3.56
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4