3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 366515
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O4/c1-25-17-9-8-16(18(22-17)26-2)21-19(24)23(13-15-7-5-11-27-15)12-14-6-3-4-10-20-14/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3,(H,21,24)
• InChIKey: VDTVPPQPMXNQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2,6-dimethoxypyridin-3-yl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-(2,6-dimethoxypyridin-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.263708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9698815
• LogD (pH = 7.4): 1.987241
• Log P: 1.9875245
• Molar Refractivity: 100.9758 cm^3
• Polarizability: 38.39385 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -1.74
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 7