1-(oxolane-2-carbonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase ID: 758697
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)C2OCCC2)CCC1)C
• Canonical SMILES: Cc1cc(N2CCCN(CC2)C(=O)C2CCCO2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N5O2/c1-13-12-17(24-18(20-13)14(2)15(3)21-24)22-7-5-8-23(10-9-22)19(25)16-6-4-11-26-16/h12,16H,4-11H2,1-3H3
• InChIKey: VKNPISQZYAZMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• Synonyms: 2,3,5-trimethyl-7-[4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.940935
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2037537
• LogD (pH = 7.4): 1.204071
• Log P: 1.2040751
• Molar Refractivity: 110.6061 cm^3
• Polarizability: 37.690487 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.69
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2