5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 667953
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1ncccn1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1ncccn1
• InChI: InChI=1S/C15H20N6O/c16-9-12-2-6-20(7-3-12)13-8-15(22)21(19-10-13)11-14-17-4-1-5-18-14/h1,4-5,8,10,12H,2-3,6-7,9,11,16H2
• InChIKey: YRTVYVDGFRJMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4862375
• LogD (pH = 7.4): -2.957991
• Log P: -0.2868205
• Molar Refractivity: 85.5392 cm^3
• Polarizability: 31.70667 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -1.94
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4