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

• ChemBase ID: 348177
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: c1(n2c(nn1)CCN(C(=O)CC)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C18H32N6O2/c1-6-17(26)23-8-7-15-20-21-18(24(15)10-9-23)14(11-13(2)3)19-16(25)12-22(4)5/h13-14H,6-12H2,1-5H3,(H,19,25)
• InChIKey: KBZVALSVALITKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1345825
• LogD (pH = 7.4): -0.49686813
• Log P: -0.14236423
• Molar Refractivity: 102.4646 cm^3
• Polarizability: 38.962093 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: -0.97
• LOG S: -2.08
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 4