1-cyclopentanecarbonyl-N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-amine

• ChemBase ID: 548680
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n12c(nc(cc1NC1CCN(C(=O)C3CCCC3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(nc2n1nc(c2)C)C(C)C)C1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-14(2)18-13-20(26-19(23-18)12-15(3)24-26)22-17-8-10-25(11-9-17)21(27)16-6-4-5-7-16/h12-14,16-17,22H,4-11H2,1-3H3
• InChIKey: KQHIHEIAZRATQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-amine
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-amine
• Synonyms: N-[1-(cyclopentylcarbonyl)-4-piperidinyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.643565
• LogD (pH = 7.4): 2.6439335
• Log P: 2.6439383
• Molar Refractivity: 117.9286 cm^3
• Polarizability: 40.738304 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.1
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4