2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 427473
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)cc(nc1N)N
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1cc(N)nc(n1)N
• InChI: InChI=1S/C18H26N6O2/c1-26-15-4-2-3-13(9-15)11-23-6-7-24(12-14(23)5-8-25)17-10-16(19)21-18(20)22-17/h2-4,9-10,14,25H,5-8,11-12H2,1H3,(H4,19,20,21,22)
• InChIKey: CBDSFCFQBXAMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,6-diaminopyrimidin-4-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,6-diamino-4-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.892453
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.0184095
• LogD (pH = 7.4): 0.76050556
• Log P: 1.2111747
• Molar Refractivity: 105.0785 cm^3
• Polarizability: 38.376537 Å^3
• Polar Surface Area: 113.76 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: 0.59
• LOG S: -1.31
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 6