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

• ChemBase ID: 857073
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccccc1)CCO)C
• Canonical SMILES: OCCC(c1ccccc1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H22N4O/c1-12-11-17(22-18(19-12)13(2)14(3)21-22)20-16(9-10-23)15-7-5-4-6-8-15/h4-8,11,16,20,23H,9-10H2,1-3H3
• InChIKey: PNAALIKSVYIFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1449761
• LogD (pH = 7.4): 2.1452973
• Log P: 2.1453013
• Molar Refractivity: 102.8854 cm^3
• Polarizability: 34.541492 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.62
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5