6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 446678
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1COCCO1)CC
• InChI: InChI=1S/C17H25N5O3/c1-3-21(4-2)10-13-7-18-16-15(9-20-22(16)11-13)17(23)19-8-14-12-24-5-6-25-14/h7,9,11,14H,3-6,8,10,12H2,1-2H3,(H,19,23)
• InChIKey: CRJRUHUIXZWMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(1,4-dioxan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75492
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.648148
• LogD (pH = 7.4): -0.8877438
• Log P: 0.17659277
• Molar Refractivity: 105.5768 cm^3
• Polarizability: 35.866425 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.27
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7