N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 779833
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc2c(OCCCO2)cc1)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)OCCCO3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-9-18(23-19(21-12)13(2)14(3)22-23)20-11-15-5-6-16-17(10-15)25-8-4-7-24-16/h5-6,9-10,20H,4,7-8,11H2,1-3H3
• InChIKey: VGTLAALRSVQVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2884424
• LogD (pH = 7.4): 2.2887647
• Log P: 2.2887688
• Molar Refractivity: 107.8803 cm^3
• Polarizability: 36.39186 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.64
• LOG S: -4.78
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 3