1-[3-({[6-(propan-2-yl)pyridazin-3-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase ID: 332869
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(c2c(CNc3nnc(cc3)C(C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccc(nn1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)16-7-8-17(22-21-16)20-11-14-5-3-9-19-18(14)23-10-4-6-15(24)12-23/h3,5,7-9,13,15,24H,4,6,10-12H2,1-2H3,(H,20,22)
• InChIKey: BGBVXHFQIIPAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[6-(propan-2-yl)pyridazin-3-yl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC Traditional name: 1-(3-{[(6-isopropylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol
• Synonyms: 1-(3-{[(6-isopropylpyridazin-3-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5025476
• LogD (pH = 7.4): 2.1794007
• Log P: 2.202696
• Molar Refractivity: 98.7659 cm^3
• Polarizability: 35.901672 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.17
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5