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

• ChemBase ID: 688364
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c12c(N3CCN(C4Cc5c(C4)cccc5)CCC3)ncnc1[nH]cc2
• Canonical SMILES: C1CN(CCN(C1)c1ncnc2c1cc[nH]2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5/c1-2-5-16-13-17(12-15(16)4-1)24-8-3-9-25(11-10-24)20-18-6-7-21-19(18)22-14-23-20/h1-2,4-7,14,17H,3,8-13H2,(H,21,22,23)
• InChIKey: UHQONLCBWGEEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7598548
• LogD (pH = 7.4): 1.1420546
• Log P: 3.2383301
• Molar Refractivity: 101.7664 cm^3
• Polarizability: 38.477352 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.35
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 2