1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3,3-bis(propan-2-yl)urea

• ChemBase ID: 838879
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)N(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)24(13(3)4)19(25)23-15(6)17-11-21-18(22-14(17)5)16-7-9-20-10-8-16/h7-13,15H,1-6H3,(H,23,25)
• InChIKey: IEJXMRUPMBFKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-3,3-bis(propan-2-yl)urea
• IUPAC Traditional name: 3,3-diisopropyl-1-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}urea
• Synonyms: N,N-diisopropyl-N'-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5035002
• LogD (pH = 7.4): 2.506193
• Log P: 2.5062275
• Molar Refractivity: 109.7089 cm^3
• Polarizability: 38.597244 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.95
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5