3-(2,3-dihydro-1H-inden-4-yl)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase ID: 585420
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-12-11-13(2)22(18(24)20-12)10-9-19-17(23)21-16-8-4-6-14-5-3-7-15(14)16/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H2,19,21,23)
• InChIKey: WYSXGLITVXMWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-4-yl)-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-4-yl)-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.676569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9726645
• LogD (pH = 7.4): 1.9726645
• Log P: 1.9726647
• Molar Refractivity: 95.6777 cm^3
• Polarizability: 34.84751 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -3.2
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4