6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 468339
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H23N5O2/c1-22-15-7-3-2-6-13(15)17(21-22)18(25)23-8-4-5-12(10-23)14-9-16(24)20-11-19-14/h9,11-12H,2-8,10H2,1H3,(H,19,20,24)
• InChIKey: CZWMOZLFLJEZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 6-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2256525
• LogD (pH = 7.4): 2.2256377
• Log P: 2.2256582
• Molar Refractivity: 106.1673 cm^3
• Polarizability: 35.14898 Å^3
• Polar Surface Area: 84.14 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: -0.91
• LOG S: -2.22
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 2