N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

• ChemBase ID: 470130
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)C)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)C)NC(=O)C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)11-17(20-15(4)25)19-22-21-18-7-8-23(9-10-24(18)19)12-16-6-5-14(3)26-16/h5-6,13,17H,7-12H2,1-4H3,(H,20,25)
• InChIKey: IQTXWVGOXDPJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• IUPAC Traditional name: N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
• Synonyms: N-(3-methyl-1-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.774884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2217616
• LogD (pH = 7.4): 0.5011604
• Log P: 1.0229882
• Molar Refractivity: 102.2907 cm^3
• Polarizability: 38.44417 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -3.47
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5