7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 758532
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C18H19N5O2/c1-12-5-10-23-16(20-21-18(23)19-12)17(24)22-8-6-13-3-4-15(25-2)11-14(13)7-9-22/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: FPHCMNLOHBLWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5491019
• LogD (pH = 7.4): 0.5491023
• Log P: 0.5491023
• Molar Refractivity: 97.0867 cm^3
• Polarizability: 34.9089 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -2.94
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2