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

• ChemBase ID: 436994
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c1c(=O)n(ncc1N1CCN(c2c3c(ncn2)CNCC3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C16H21N7O/c1-21-15(24)8-12(9-20-21)22-4-6-23(7-5-22)16-13-2-3-17-10-14(13)18-11-19-16/h8-9,11,17H,2-7,10H2,1H3
• InChIKey: HEQVNTWVPKRBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5905855
• LogD (pH = 7.4): -0.8752498
• Log P: -0.3087774
• Molar Refractivity: 94.1136 cm^3
• Polarizability: 33.89258 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.79
• LOG S: -1.37
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2