3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea

• ChemBase ID: 827641
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H26N6O2/c1-14-12-15(2)24(19(27)22-14)11-10-20-18(26)23-17-8-9-21-25(17)13-16-6-4-3-5-7-16/h3-4,8-9,12,16H,5-7,10-11,13H2,1-2H3,(H2,20,23,26)
• InChIKey: DSWGJROUUVBWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]urea
• IUPAC Traditional name: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]urea
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2344253
• LogD (pH = 7.4): 1.2344905
• Log P: 1.234492
• Molar Refractivity: 117.8148 cm^3
• Polarizability: 38.87624 Å^3
• Polar Surface Area: 91.62 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: 1.61
• LOG S: -3.28
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 6