3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 856676
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C21H23N5O2/c1-15-12-18-19(8-4-9-20(18)25-24-15)23-21(27)26(14-17-7-5-11-28-17)13-16-6-2-3-10-22-16/h2-4,6,8-10,12,17H,5,7,11,13-14H2,1H3,(H,23,27)
• InChIKey: RAMIJROUUMHXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(3-methylcinnolin-5-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-(3-methylcinnolin-5-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4903755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6203623
• LogD (pH = 7.4): 1.6406126
• Log P: 1.6408793
• Molar Refractivity: 107.9554 cm^3
• Polarizability: 41.70118 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.05
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5