{1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 761733
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C)CC1CC1
• InChI: InChI=1S/C19H32N6O/c1-23-7-9-24(10-8-23)16-11-17(22-18(20)21-16)25-6-2-5-19(13-25,14-26)12-15-3-4-15/h11,15,26H,2-10,12-14H2,1H3,(H2,20,21,22)
• InChIKey: IGBZLNSARJREOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• Synonyms: [1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-(cyclopropylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065258
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7131423
• LogD (pH = 7.4): 1.820443
• Log P: 2.176717
• Molar Refractivity: 107.6378 cm^3
• Polarizability: 39.536922 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.49
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5