5-[4-(aminomethyl)piperidin-1-yl]-2-[(1-benzyl-1H-imidazol-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 594532
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1n(ccn1)Cc1ccccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c22-13-17-6-9-25(10-7-17)19-12-21(28)27(24-14-19)16-20-23-8-11-26(20)15-18-4-2-1-3-5-18/h1-5,8,11-12,14,17H,6-7,9-10,13,15-16,22H2
• InChIKey: YIVWWMQHSAJPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0584328
• LogD (pH = 7.4): -1.8282661
• Log P: 0.9014237
• Molar Refractivity: 111.1553 cm^3
• Polarizability: 41.65135 Å^3
• Polar Surface Area: 79.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.69
• Polar Surface Area: 81.97 Å^2
• Rotatable Bonds: 6