ethyl 4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate

• ChemBase ID: 844890
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-27-20(26)25-12-10-24(11-13-25)19-16-8-9-21-14-17(16)22-18(23-19)15-6-4-3-5-7-15/h3-7,21H,2,8-14H2,1H3
• InChIKey: VEVOCRFZWXTVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4884046
• LogD (pH = 7.4): 2.2437894
• Log P: 3.0393722
• Molar Refractivity: 115.6044 cm^3
• Polarizability: 40.251072 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -1.59
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4