3-(1H-imidazol-1-ylmethyl)-1-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 485785
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCCC(C2)Cn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C22H26N6/c1-2-6-18(7-3-1)21-25-20-13-23-9-8-19(20)22(26-21)28-11-4-5-17(15-28)14-27-12-10-24-16-27/h1-3,6-7,10,12,16-17,23H,4-5,8-9,11,13-15H2
• InChIKey: JMRUTZCLDNZYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.091615245
• LogD (pH = 7.4): 2.4214582
• Log P: 3.2932873
• Molar Refractivity: 123.0026 cm^3
• Polarizability: 42.850372 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -2.16
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4