N-[2-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 412913
• Molecular Formular: C25H38N6O2S
• Molecular Mass: 486.67322
• Monoisotopic Mass: 486.27769549
• SMILES: n12c(nnc1CCNC(=O)C1CCOCC1)CCN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: O=C(C1CCOCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H38N6O2S/c32-25(20-8-16-33-17-9-20)26-10-6-23-27-28-24-7-13-30(14-15-31(23)24)19-22-5-4-21(34-22)18-29-11-2-1-3-12-29/h4-5,20H,1-3,6-19H2,(H,26,32)
• InChIKey: QWSFPZWDQMWWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[2-(7-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxane-4-carboxamide
• Synonyms: N-[2-(7-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.37001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7823913
• LogD (pH = 7.4): -0.5077507
• Log P: 1.435408
• Molar Refractivity: 137.3914 cm^3
• Polarizability: 52.122295 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.14
• LOG S: -3.25
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 8