3-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol

• ChemBase ID: 487371
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C18H29N5O/c1-13(2)15-10-17(23-16(19-15)9-14(3)20-23)22-8-6-7-18(24,12-22)11-21(4)5/h9-10,13,24H,6-8,11-12H2,1-5H3
• InChIKey: MWJIVPLNJCMCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1704711
• LogD (pH = 7.4): 0.3779425
• Log P: 2.0744457
• Molar Refractivity: 107.2521 cm^3
• Polarizability: 36.87773 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.99
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4