6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 418260
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-20-17(9-19(25)21-12)13-4-3-7-24(10-13)11-18-15-8-14(26-2)5-6-16(15)22-23-18/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: WMNWFMXBFQWSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.979814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8521775
• LogD (pH = 7.4): 2.4555113
• Log P: 2.763805
• Molar Refractivity: 100.3736 cm^3
• Polarizability: 39.095932 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.71
• LOG S: -1.38
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 4