3-[(1-ethylpiperidin-2-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 538948
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(c(=O)c2c(nc1)ccnc2)CC1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1Cn1cnc2c(c1=O)cncc2
• InChI: InChI=1S/C15H20N4O/c1-2-18-8-4-3-5-12(18)10-19-11-17-14-6-7-16-9-13(14)15(19)20/h6-7,9,11-12H,2-5,8,10H2,1H3
• InChIKey: GUZTVLIQQLTXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-ethylpiperidin-2-yl)methyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(1-ethylpiperidin-2-yl)methyl]pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-[(1-ethylpiperidin-2-yl)methyl]pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5697355
• LogD (pH = 7.4): 0.20474574
• Log P: 1.0163311
• Molar Refractivity: 80.2191 cm^3
• Polarizability: 29.614504 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.32
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3