1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one

• ChemBase ID: 474215
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n12c(cc(nc1ccn2)COC)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COCc1nc2ccnn2c(c1)N1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C18H26N6O2/c1-26-13-14-12-18(24-16(21-14)2-6-20-24)23-8-3-15(4-9-23)22-10-5-17(25)19-7-11-22/h2,6,12,15H,3-5,7-11,13H2,1H3,(H,19,25)
• InChIKey: LTRNGDNWVXDZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}-1,4-diazepan-5-one
• Synonyms: 1-{1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-piperidinyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292309
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3397288
• LogD (pH = 7.4): -1.6931969
• Log P: -0.2054332
• Molar Refractivity: 109.4854 cm^3
• Polarizability: 37.61219 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.07
• LOG S: -2.21
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4