2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 550068
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: [nH]1c(=O)c2c(nc1NCCN1CCN(Cc3ccccc3)CC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCN2CCN(CC2)Cc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C20H28N6O/c27-19-17-6-7-21-14-18(17)23-20(24-19)22-8-9-25-10-12-26(13-11-25)15-16-4-2-1-3-5-16/h1-5,21H,6-15H2,(H2,22,23,24,27)
• InChIKey: XLGBYANNSFOZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.159592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.780964
• LogD (pH = 7.4): -1.2898065
• Log P: 0.11385793
• Molar Refractivity: 108.0253 cm^3
• Polarizability: 41.332527 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.32
• LOG S: -3.02
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 6