N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(methylamino)acetamide

• ChemBase ID: 694311
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(nc(c(cn1)C(NC(=O)CNC)C)C)N1CCCCCCC1
• Canonical SMILES: CNCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H29N5O/c1-13(20-16(23)12-18-3)15-11-19-17(21-14(15)2)22-9-7-5-4-6-8-10-22/h11,13,18H,4-10,12H2,1-3H3,(H,20,23)
• InChIKey: WOSDBTYBOHSCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4024048
• LogD (pH = 7.4): 0.16305426
• Log P: 1.5770795
• Molar Refractivity: 93.5027 cm^3
• Polarizability: 35.54281 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.13
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5