(1s,4s)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine

• ChemBase ID: 617494
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: n12c(cc(nc1ccn2)CC)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@@H](CC2)N)n2c(n1)ccn2
• InChI: InChI=1S/C14H21N5/c1-2-11-9-14(19-13(17-11)7-8-16-19)18-12-5-3-10(15)4-6-12/h7-10,12,18H,2-6,15H2,1H3/t10-,12+
• InChIKey: PIUVCNPPZGBNER-KLPPZKSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine
• IUPAC Traditional name: (1s,4s)-N1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}cyclohexane-1,4-diamine
• Synonyms: (cis-4-aminocyclohexyl)(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6753411
• LogD (pH = 7.4): -1.3888842
• Log P: 1.352618
• Molar Refractivity: 86.7803 cm^3
• Polarizability: 28.971699 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -1.75
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3