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

• ChemBase ID: 473270
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCN(CC1)CCc1ccncc1)C
• InChI: InChI=1S/C21H28N6O/c1-16-23-20-15-27(17(2)28)10-6-19(20)21(24-16)26-13-11-25(12-14-26)9-5-18-3-7-22-8-4-18/h3-4,7-8H,5-6,9-15H2,1-2H3
• InChIKey: DUKUKEFRQLOKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6908952
• LogD (pH = 7.4): 1.0864453
• Log P: 1.4132729
• Molar Refractivity: 110.9509 cm^3
• Polarizability: 41.586433 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -2.15
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4