4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 514458
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c(N2CCC(NC(COc3c(OC)cccc3)C)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccccc1OCC(NC1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H29N5O2/c1-14-12-19(24-20(21)23-14)25-10-8-16(9-11-25)22-15(2)13-27-18-7-5-4-6-17(18)26-3/h4-7,12,15-16,22H,8-11,13H2,1-3H3,(H2,21,23,24)
• InChIKey: HRMXEMPKIJCGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{[1-(2-methoxyphenoxy)propan-2-yl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-(4-{[2-(2-methoxyphenoxy)-1-methylethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022633
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7506874
• LogD (pH = 7.4): -0.61296976
• Log P: 2.2801785
• Molar Refractivity: 108.2929 cm^3
• Polarizability: 40.898563 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -3.05
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7