2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 581295
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CNC(=O)N)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)c1ccccc1C)CNC(=O)N
• InChI: InChI=1S/C20H26N6O2/c1-15-5-2-3-7-17(15)25-9-11-26(12-10-25)19-16(6-4-8-22-19)13-23-18(27)14-24-20(21)28/h2-8H,9-14H2,1H3,(H,23,27)(H3,21,24,28)
• InChIKey: QPKLGGXOCNTXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5327598
• LogD (pH = 7.4): 1.1924579
• Log P: 1.2155222
• Molar Refractivity: 109.6304 cm^3
• Polarizability: 40.63469 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.2
• LOG S: -3.47
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 6