N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 825903
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1[nH]c(cc1CNc1cc(ncn1)C1CCNCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C15H22N6O/c1-22-9-13-6-12(20-21-13)8-17-15-7-14(18-10-19-15)11-2-4-16-5-3-11/h6-7,10-11,16H,2-5,8-9H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: RNJZMULJOHYFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785916
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9704487
• LogD (pH = 7.4): -2.2129824
• Log P: 0.15590881
• Molar Refractivity: 87.4751 cm^3
• Polarizability: 32.223766 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.03
• LOG S: -1.41
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 6