2-methyl-6-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol

• ChemBase ID: 676569
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: n1c(cc(nc1C)CNc1nc(c2ncccc2)ccn1)O
• Canonical SMILES: Oc1cc(CNc2nccc(n2)c2ccccn2)nc(n1)C
• InChI: InChI=1S/C15H14N6O/c1-10-19-11(8-14(22)20-10)9-18-15-17-7-5-13(21-15)12-4-2-3-6-16-12/h2-8H,9H2,1H3,(H,17,18,21)(H,19,20,22)
• InChIKey: IVWWLMYVHKWHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-({[4-(pyridin-2-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-({[4-(2-pyridinyl)-2-pyrimidinyl]amino}methyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.953057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.191888
• LogD (pH = 7.4): 2.194017
• Log P: 2.194056
• Molar Refractivity: 82.7709 cm^3
• Polarizability: 31.750078 Å^3
• Polar Surface Area: 96.71 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: -0.65
• LOG S: -2.35
• Polar Surface Area: 96.71 Å^2
• Rotatable Bonds: 4