1-cyclopropanecarbonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine

• ChemBase ID: 820735
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1cc(nc2n1ncc2)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H23N5O/c27-21(16-8-9-16)25-12-4-7-17(14-25)23-20-13-18(15-5-2-1-3-6-15)24-19-10-11-22-26(19)20/h1-3,5-6,10-11,13,16-17,23H,4,7-9,12,14H2
• InChIKey: BGIXQUVOJZUMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-amine
• Synonyms: N-[1-(cyclopropylcarbonyl)-3-piperidinyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7390165
• Log P: 2.739017
• Molar Refractivity: 114.8856 cm^3
• Polarizability: 40.802723 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.738978

供应商提供(Chembridge)

• Log P: 2.67
• LOG S: -4.12
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1