N-[2-(7-{[4-(dimethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide

• ChemBase ID: 559156
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H32N6O/c1-26(2)19-8-6-17(7-9-19)16-27-13-11-21-25-24-20(28(21)15-14-27)10-12-23-22(29)18-4-3-5-18/h6-9,18H,3-5,10-16H2,1-2H3,(H,23,29)
• InChIKey: DRIRPCZJSNQIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(dimethylamino)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[2-(7-{[4-(dimethylamino)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• Synonyms: N-(2-{7-[4-(dimethylamino)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0938028
• LogD (pH = 7.4): 0.74704343
• Log P: 1.5097274
• Molar Refractivity: 117.7108 cm^3
• Polarizability: 43.893238 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -4.2
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6