N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 327994
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(nc(c(cn1)C(NC(=O)Cn1nnnc1)C)C)N(C1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N(C1CCCCC1)C)C)Cn1cnnn1
• InChI: InChI=1S/C17H26N8O/c1-12(20-16(26)10-25-11-19-22-23-25)15-9-18-17(21-13(15)2)24(3)14-7-5-4-6-8-14/h9,11-12,14H,4-8,10H2,1-3H3,(H,20,26)
• InChIKey: NCWFMLNEABELPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-(1-{2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl}ethyl)-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312986
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1737349
• LogD (pH = 7.4): 1.1823256
• Log P: 1.1824368
• Molar Refractivity: 112.0141 cm^3
• Polarizability: 36.882954 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.43
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 6