N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 747213
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C17H20N8O/c1-2-12-10-15(19-11-18-12)24-6-8-25(9-7-24)17(26)20-13-4-3-5-14-16(13)22-23-21-14/h3-5,10-11H,2,6-9H2,1H3,(H,20,26)(H,21,22,23)
• InChIKey: HSIPLBSXNCRKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.442556
• LogD (pH = 7.4): 1.8506439
• Log P: 1.8938922
• Molar Refractivity: 100.136 cm^3
• Polarizability: 37.137733 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.17
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 3