N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 519632
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1CCNC2)NCCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-21(23-11-6-16-4-2-1-3-5-16)17-8-12-26(13-9-17)20-18-7-10-22-14-19(18)24-15-25-20/h1-5,15,17,22H,6-14H2,(H,23,27)
• InChIKey: ZVKBNSJEHIDNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(2-phenylethyl)-1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3475398
• LogD (pH = 7.4): 1.3679157
• Log P: 1.9349245
• Molar Refractivity: 107.9682 cm^3
• Polarizability: 40.72151 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.38
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5