2-{1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 824722
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)cc(nc1NC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1cc(C)nc(n1)NC
• InChI: InChI=1S/C21H31N5O2/c1-4-28-19-7-5-17(6-8-19)14-25-10-11-26(15-18(25)9-12-27)20-13-16(2)23-21(22-3)24-20/h5-8,13,18,27H,4,9-12,14-15H2,1-3H3,(H,22,23,24)
• InChIKey: NNTHBAUFWLKRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-ethoxybenzyl)-4-[6-methyl-2-(methylamino)-4-pyrimidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.886396
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4614081
• LogD (pH = 7.4): 1.3490433
• Log P: 2.2355254
• Molar Refractivity: 114.8981 cm^3
• Polarizability: 42.676754 Å^3
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -2.4
• Polar Surface Area: 73.75 Å^2
• Rotatable Bonds: 8