1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase ID: 626853
• Molecular Formular: C20H32N6
• Molecular Mass: 356.50828
• Monoisotopic Mass: 356.26884505
• SMILES: n12c(nc(cc1N1CCN(CCCN3CCCC3)CCC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCN(CC1)CCCN1CCCC1)C
• InChI: InChI=1S/C20H32N6/c1-17-16-20(26-19(21-17)15-18(2)22-26)25-12-6-11-24(13-14-25)10-5-9-23-7-3-4-8-23/h15-16H,3-14H2,1-2H3
• InChIKey: YFOQBVQHVNGMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC Traditional name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• Synonyms: 2,5-dimethyl-7-{4-[3-(1-pyrrolidinyl)propyl]-1,4-diazepan-1-yl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8892493
• LogD (pH = 7.4): -1.2994875
• Log P: 1.5045289
• Molar Refractivity: 117.9795 cm^3
• Polarizability: 40.74277 Å^3
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.1
• Polar Surface Area: 39.91 Å^2
• Rotatable Bonds: 5