1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 859595
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-26-13-16-11-15(3-4-18(16)27-2)12-24-7-9-25(10-8-24)20-17-5-6-21-19(17)22-14-23-20/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: XDDBTQJKXDEQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-{4-[4-methoxy-3-(methoxymethyl)benzyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.026856545
• LogD (pH = 7.4): 2.2011585
• Log P: 2.5081592
• Molar Refractivity: 107.1965 cm^3
• Polarizability: 40.702667 Å^3
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.38
• Polar Surface Area: 66.51 Å^2
• Rotatable Bonds: 6