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

• ChemBase ID: 485388
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CN1CC(CC1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18(23-9-7-16-17(11-23)20-13-21-19(16)25)12-22-8-6-15(10-22)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,20,21,25)
• InChIKey: DORRZOIWVJREJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3-phenylpyrrolidin-1-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(3-phenylpyrrolidin-1-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-[(3-phenyl-1-pyrrolidinyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2634451
• LogD (pH = 7.4): -0.49848223
• Log P: 0.06979803
• Molar Refractivity: 96.3821 cm^3
• Polarizability: 36.437035 Å^3
• Polar Surface Area: 65.01 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: 1.21
• LOG S: -2.7
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3