1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase ID: 413922
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c12c(N3CCN(CCC3)CCCc3ccccc3)ncnc1[nH]cc2
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5/c1-2-6-17(7-3-1)8-4-11-24-12-5-13-25(15-14-24)20-18-9-10-21-19(18)22-16-23-20/h1-3,6-7,9-10,16H,4-5,8,11-15H2,(H,21,22,23)
• InChIKey: QMPCGZQOVDIXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• Synonyms: 4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.572081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41451126
• LogD (pH = 7.4): 1.5499841
• Log P: 3.5832431
• Molar Refractivity: 103.3876 cm^3
• Polarizability: 39.296127 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -3.57
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5