N-{2-methyl-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]propyl}propanamide

• ChemBase ID: 474131
• Molecular Formular: C27H36N6O
• Molecular Mass: 460.61434
• Monoisotopic Mass: 460.2950598
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C27H36N6O/c1-5-25(34)28-26(20(2)3)27-30-29-24-15-16-32(17-18-33(24)27)19-21-11-13-23(14-12-21)31(4)22-9-7-6-8-10-22/h6-14,20,26H,5,15-19H2,1-4H3,(H,28,34)
• InChIKey: RADLQFIFSDMRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091823
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2954795
• LogD (pH = 7.4): 3.0596504
• Log P: 3.760703
• Molar Refractivity: 138.0819 cm^3
• Polarizability: 52.376236 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -5.42
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6