N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase ID: 696737
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)Nc2ncccn2)n2c(n1)ccn2
• InChI: InChI=1S/C17H21N7/c1-2-13-12-16(24-15(21-13)4-9-20-24)23-10-5-14(6-11-23)22-17-18-7-3-8-19-17/h3-4,7-9,12,14H,2,5-6,10-11H2,1H3,(H,18,19,22)
• InChIKey: RJNHIAOQHRUFPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyrimidin-2-amine
• Synonyms: N-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167957
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7168597
• LogD (pH = 7.4): 1.7201082
• Log P: 1.7201498
• Molar Refractivity: 104.999 cm^3
• Polarizability: 34.55583 Å^3
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.13
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4