N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-acetamidopropanamide

• ChemBase ID: 360118
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc(c(cn1)C(NC(=O)CCNC(=O)C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CCNC(=O)C
• InChI: InChI=1S/C19H31N5O2/c1-14(22-18(26)9-10-20-16(3)25)17-13-21-19(23-15(17)2)24-11-7-5-4-6-8-12-24/h13-14H,4-12H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: ISUFJNSOHASATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1916575
• LogD (pH = 7.4): 1.2002479
• Log P: 1.2003585
• Molar Refractivity: 102.8713 cm^3
• Polarizability: 38.922684 Å^3
• Polar Surface Area: 87.22 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: 1.99
• LOG S: -4.15
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6