2-[4-(2-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 863534
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ccnc(n1)N
• InChI: InChI=1S/C18H25N5O2/c1-25-16-4-2-3-14(11-16)12-22-8-9-23(13-15(22)6-10-24)17-5-7-20-18(19)21-17/h2-5,7,11,15,24H,6,8-10,12-13H2,1H3,(H2,19,20,21)
• InChIKey: BWBWRDAZAYEIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-aminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-4-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870842
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4820181
• LogD (pH = 7.4): 0.9334609
• Log P: 1.4456432
• Molar Refractivity: 100.0646 cm^3
• Polarizability: 37.233936 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -1.56
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6