2-({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 545782
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: [nH]1c(=O)c2c(nc1NCC1(N3CCN(CC3)C)CCCCC1)CNCC2
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C19H32N6O/c1-24-9-11-25(12-10-24)19(6-3-2-4-7-19)14-21-18-22-16-13-20-8-5-15(16)17(26)23-18/h20H,2-14H2,1H3,(H2,21,22,23,26)
• InChIKey: NUOLDACEDPFNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-({[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}amino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.176847
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.855466
• LogD (pH = 7.4): -1.3642582
• Log P: 0.095956504
• Molar Refractivity: 104.3165 cm^3
• Polarizability: 40.21915 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.08
• LOG S: -3.21
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4