1-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 360459
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)NCC=C)C)C)N(C1CCCCC1)C
• Canonical SMILES: C=CCNC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C18H29N5O/c1-5-11-19-18(24)22-14(3)16-12-20-17(21-13(16)2)23(4)15-9-7-6-8-10-15/h5,12,14-15H,1,6-11H2,2-4H3,(H2,19,22,24)
• InChIKey: YMDMZZNXVVGGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-(1-{2-[cyclohexyl(methyl)amino]-4-methyl-5-pyrimidinyl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.741081
• LogD (pH = 7.4): 2.7496657
• Log P: 2.7497764
• Molar Refractivity: 97.7747 cm^3
• Polarizability: 36.752357 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.23
• LOG S: -5.74
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6