1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 823508
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n12c(nc(cc1NCC(CN1CCCC1)O)C)ccn2
• Canonical SMILES: OC(CN1CCCC1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C14H21N5O/c1-11-8-14(19-13(17-11)4-5-16-19)15-9-12(20)10-18-6-2-3-7-18/h4-5,8,12,15,20H,2-3,6-7,9-10H2,1H3
• InChIKey: AVPFBHNSNJKJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0678406
• LogD (pH = 7.4): -1.4813939
• Log P: 0.14051898
• Molar Refractivity: 89.3348 cm^3
• Polarizability: 29.599985 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -1.67
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 5