N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 401653
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N8O/c1-14(2)25-13-20-21-15(25)11-22(3)16(26)12-23-7-9-24(10-8-23)17-18-5-4-6-19-17/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: BUPRPURYHIGKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.97957575
• LogD (pH = 7.4): -0.49371138
• Log P: -0.48214534
• Molar Refractivity: 102.0219 cm^3
• Polarizability: 37.42104 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.97
• LOG S: -2.64
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6