2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide

• ChemBase ID: 566473
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)CN)C)C)N(C1CCCCC1)C
• Canonical SMILES: NCC(=O)NC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C16H27N5O/c1-11(19-15(22)9-17)14-10-18-16(20-12(14)2)21(3)13-7-5-4-6-8-13/h10-11,13H,4-9,17H2,1-3H3,(H,19,22)
• InChIKey: HHVAWSMQLQTIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide
• IUPAC Traditional name: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide
• Synonyms: 2-amino-N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.2042663
• Molar Refractivity: 88.3983 cm^3
• Polarizability: 33.702595 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.961484
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2970388
• LogD (pH = 7.4): 0.394793

供应商提供(Chembridge)

• Log P: 1.76
• LOG S: -2.93
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2