(4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol

• ChemBase ID: 722033
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: n1n2c(cc1CN(CC1(CO)CCOCC1)C)CNCCC2
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C16H28N4O2/c1-19(12-16(13-21)3-7-22-8-4-16)11-14-9-15-10-17-5-2-6-20(15)18-14/h9,17,21H,2-8,10-13H2,1H3
• InChIKey: LMSYUFRLUHHVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol
• IUPAC Traditional name: (4-{[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]methyl}oxan-4-yl)methanol
• Synonyms: (4-{[methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.4951468
• LogD (pH = 7.4): -2.263512
• Log P: -0.6902242
• Molar Refractivity: 98.4701 cm^3
• Polarizability: 33.900875 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.93
• LOG S: 0.35
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5