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

• ChemBase ID: 366543
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C22H28N4O/c1-15-7-4-5-9-19(15)18-8-6-11-26(13-18)22-20-10-12-25(17(3)27)14-21(20)23-16(2)24-22/h4-5,7,9,18H,6,8,10-14H2,1-3H3
• InChIKey: ZYMRSEGYLTUVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4786806
• LogD (pH = 7.4): 3.650035
• Log P: 3.6527252
• Molar Refractivity: 109.4399 cm^3
• Polarizability: 40.880253 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2