N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase ID: 638485
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C15H21N5O/c1-20(14-8-15(21-2)17-10-16-14)9-13-11-6-4-3-5-7-12(11)18-19-13/h8,10H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: BFNDJVZGUOISFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methylpyrimidin-4-amine
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6-methoxy-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.893508
• LogD (pH = 7.4): 2.9591627
• Log P: 2.9600687
• Molar Refractivity: 84.1336 cm^3
• Polarizability: 30.60845 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -3.92
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4