2-methyl-6-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 690742
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-20-16(10-19(25)21-13)14-6-5-9-24(11-14)12-18-22-15-7-3-4-8-17(15)23(18)2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3,(H,20,21,25)
• InChIKey: SNXLPYQJBHJHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3867844
• LogD (pH = 7.4): 2.8985033
• Log P: 3.126798
• Molar Refractivity: 97.5517 cm^3
• Polarizability: 38.354107 Å^3
• Polar Surface Area: 67.07 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: 1.71
• LOG S: -2.11
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3