N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 745885
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c12c(c3c4c(nc(c3)NC3CCCC3)[nH]cc4)ncnc1[nH]cc2
• Canonical SMILES: C1CCC(C1)Nc1cc(c2c(n1)[nH]cc2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6/c1-2-4-11(3-1)23-15-9-14(12-5-7-20-18(12)24-15)16-13-6-8-19-17(13)22-10-21-16/h5-11H,1-4H2,(H,19,21,22)(H2,20,23,24)
• InChIKey: WMXGHOOILGITIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7193
• LogD (pH = 7.4): 3.2077136
• Log P: 3.2195244
• Molar Refractivity: 94.3283 cm^3
• Polarizability: 37.34921 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.86
• LOG S: -5.07
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3