N-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)azepan-4-yl]thiophene-2-carboxamide

• ChemBase ID: 320588
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: C(=O)(c1sccc1)NC1CCN(Cc2cnc(nc2)NC(C)C)CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(CC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)22-19-20-11-15(12-21-19)13-24-8-3-5-16(7-9-24)23-18(25)17-6-4-10-26-17/h4,6,10-12,14,16H,3,5,7-9,13H2,1-2H3,(H,23,25)(H,20,21,22)
• InChIKey: RWNCIRWDTKFGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)azepan-4-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}azepan-4-yl)thiophene-2-carboxamide
• Synonyms: N-(1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-4-azepanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.243639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14553612
• LogD (pH = 7.4): 1.6055142
• Log P: 2.2305222
• Molar Refractivity: 107.6028 cm^3
• Polarizability: 39.99221 Å^3
• Polar Surface Area: 70.15 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: 1.8
• LOG S: -3.46
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6