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

• ChemBase ID: 511280
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCOCC1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)11-14(19-17(23)13-4-9-24-10-5-13)16-21-20-15-3-6-18-7-8-22(15)16/h12-14,18H,3-11H2,1-2H3,(H,19,23)
• InChIKey: VOWDHQODNFDMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.07
• LOG S: -2.9
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.95244
• LogD (pH = 7.4): -1.4672936
• Log P: 0.076664954
• Molar Refractivity: 93.5935 cm^3
• Polarizability: 35.718395 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.072344
• H Acceptors: 5
• H Donor: 2