N-{2-[methyl(phenyl)amino]ethyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 499550
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: n12c(nc(cc1NCCN(c1ccccc1)C)C(C)C)ccn2
• Canonical SMILES: CN(c1ccccc1)CCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H23N5/c1-14(2)16-13-18(23-17(21-16)9-10-20-23)19-11-12-22(3)15-7-5-4-6-8-15/h4-10,13-14,19H,11-12H2,1-3H3
• InChIKey: KDXQKVLNRIJPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]ethyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-isopropyl-N-{2-[methyl(phenyl)amino]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N'-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methyl-N-phenylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4644747
• LogD (pH = 7.4): 3.499237
• Log P: 3.4996989
• Molar Refractivity: 105.5312 cm^3
• Polarizability: 35.231968 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.8
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 6