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

• ChemBase ID: 410974
• Molecular Formular: C30H34N6O
• Molecular Mass: 494.63056
• Monoisotopic Mass: 494.27940974
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)NC(=O)c1ccccc1C
• InChI: InChI=1S/C30H34N6O/c1-22-9-7-8-12-27(22)30(37)31-23(2)29-33-32-28-17-18-35(19-20-36(28)29)21-24-13-15-26(16-14-24)34(3)25-10-5-4-6-11-25/h4-16,23H,17-21H2,1-3H3,(H,31,37)
• InChIKey: PWLIWYBIUAJLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.074989
• LogD (pH = 7.4): 3.8391697
• Log P: 4.540268
• Molar Refractivity: 150.1711 cm^3
• Polarizability: 56.157204 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: 3.68
• LOG S: -7.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7