N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide

• ChemBase ID: 350799
• Molecular Formular: C21H34N6O2
• Molecular Mass: 402.53366
• Monoisotopic Mass: 402.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)C1=CCCC1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)C1=CCCC1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C21H34N6O2/c1-15(2)13-17(22-19(28)14-25(3)4)20-24-23-18-9-10-26(11-12-27(18)20)21(29)16-7-5-6-8-16/h7,15,17H,5-6,8-14H2,1-4H3,(H,22,28)
• InChIKey: MUXPBLDGLVJKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-{1-[7-(cyclopent-1-ene-1-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-(dimethylamino)acetamide
• Synonyms: N~1~-{1-[7-(1-cyclopenten-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3157982
• LogD (pH = 7.4): 0.32191563
• Log P: 0.67642117
• Molar Refractivity: 115.3148 cm^3
• Polarizability: 43.5067 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.59
• LOG S: -3.56
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5