N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 413156
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(N2CCN(CC(=O)N(Cc3ccncc3)CCCO)CC2)ncccn1
• Canonical SMILES: OCCCN(C(=O)CN1CCN(CC1)c1ncccn1)Cc1ccncc1
• InChI: InChI=1S/C19H26N6O2/c26-14-2-9-25(15-17-3-7-20-8-4-17)18(27)16-23-10-12-24(13-11-23)19-21-5-1-6-22-19/h1,3-8,26H,2,9-16H2
• InChIKey: OFGXIENCCMHLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-(3-hydroxypropyl)-N-(4-pyridinylmethyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932504
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0576913
• LogD (pH = 7.4): -0.34022948
• Log P: -0.32126385
• Molar Refractivity: 104.4606 cm^3
• Polarizability: 39.42521 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -1.98
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8