4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 738767
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: CC(c1cc(N2CCCOC(C2)CN2CCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)17-12-19(24-18(21-17)6-7-20-24)23-10-5-11-25-16(14-23)13-22-8-3-4-9-22/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3
• InChIKey: PWARWMKQFCIEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 5-isopropyl-7-[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52142054
• LogD (pH = 7.4): 1.1620106
• Log P: 2.550868
• Molar Refractivity: 110.4186 cm^3
• Polarizability: 38.143482 Å^3
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.61
• Polar Surface Area: 45.9 Å^2
• Rotatable Bonds: 4