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

• ChemBase ID: 613078
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(N2CC(N(CC2)C)c2ccccc2)c2c(ncn1)CNCC2
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C18H23N5/c1-22-9-10-23(12-17(22)14-5-3-2-4-6-14)18-15-7-8-19-11-16(15)20-13-21-18/h2-6,13,17,19H,7-12H2,1H3
• InChIKey: RLEZHRPHVVTDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.263766
• LogD (pH = 7.4): 1.1099812
• Log P: 2.0633059
• Molar Refractivity: 93.8327 cm^3
• Polarizability: 35.522102 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -1.15
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2