3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase ID: 338626
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n12c(nnc1CCN(C(=O)[C@H]1N(CSC1)C)CC2)Cc1cnccc1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C17H22N6OS/c1-21-12-25-11-14(21)17(24)22-6-4-15-19-20-16(23(15)8-7-22)9-13-3-2-5-18-10-13/h2-3,5,10,14H,4,6-9,11-12H2,1H3/t14-/m0/s1
• InChIKey: JUNPBGFJNLGOFS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC Traditional name: 3-({7-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• Synonyms: 7-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7726865
• LogD (pH = 7.4): -0.47041357
• Log P: -0.46566623
• Molar Refractivity: 99.4778 cm^3
• Polarizability: 37.652763 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.49
• LOG S: -1.41
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3