1-[(1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 580017
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(N2CC(CN3C(=O)CCC3)CCC2)c2c(ncn1)CNCC2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H25N5O/c23-16-4-2-7-21(16)10-13-3-1-8-22(11-13)17-14-5-6-18-9-15(14)19-12-20-17/h12-13,18H,1-11H2
• InChIKey: YPLHFSQMMKOJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8675861
• LogD (pH = 7.4): -0.15214345
• Log P: 0.41480696
• Molar Refractivity: 90.8366 cm^3
• Polarizability: 34.089214 Å^3
• Polar Surface Area: 61.36 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: -0.58
• LOG S: -2.31
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3