2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase ID: 525301
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCCC2)c1cc(CN(CCc2c[nH]nc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc2CCCCCc2c(=O)[nH]1)CCc1cn[nH]c1
• InChI: InChI=1S/C22H27N5O/c1-27(11-10-17-13-23-24-14-17)15-16-6-5-7-18(12-16)21-25-20-9-4-2-3-8-19(20)22(28)26-21/h5-7,12-14H,2-4,8-11,15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: GXPLQUWEBQCRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• Synonyms: 2-[3-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)phenyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.714357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.048750088
• LogD (pH = 7.4): 1.5387721
• Log P: 2.6100745
• Molar Refractivity: 113.7179 cm^3
• Polarizability: 42.339344 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.29
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6