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

• ChemBase ID: 615660
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C16H21N5O/c1-11-19-14(9-15(22)20-11)12-4-7-21(8-5-12)10-13-3-2-6-18-16(13)17/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H2,17,18)(H,19,20,22)
• InChIKey: UZCIIMGZRDXESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.694042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6542358
• LogD (pH = 7.4): 1.1661934
• Log P: 1.8642964
• Molar Refractivity: 87.4285 cm^3
• Polarizability: 32.51243 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: -0.82
• LOG S: 0.33
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3