6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 438180
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C16H21N5O/c1-11-19-14(8-15(22)20-11)12-5-3-7-21(9-12)10-13-4-2-6-18-16(13)17/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H2,17,18)(H,19,20,22)
• InChIKey: YZAQZWJFIDOEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3864931
• LogD (pH = 7.4): 1.417054
• Log P: 2.010236
• Molar Refractivity: 87.2745 cm^3
• Polarizability: 32.512047 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -0.03
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3