6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 588451
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O2/c25-16-3-2-15(21-22-16)17(26)24-11-6-14(12-24)13-4-9-23(10-5-13)18-19-7-1-8-20-18/h1,7-8,13-14H,2-6,9-12H2,(H,22,25)
• InChIKey: FXNIRQDZWWYSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56730926
• LogD (pH = 7.4): 0.56951123
• Log P: 0.5695617
• Molar Refractivity: 97.5738 cm^3
• Polarizability: 36.469448 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -4.7
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3