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

• ChemBase ID: 653820
• Molecular Formular: C18H20N8S
• Molecular Mass: 380.47
• Monoisotopic Mass: 380.15316368
• SMILES: c12nc(sc1c(nn2C)C)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCc2n(CC1)c(nn2)Cc1cccnc1)C
• InChI: InChI=1S/C18H20N8S/c1-12-16-17(24(2)23-12)20-18(27-16)25-7-5-14-21-22-15(26(14)9-8-25)10-13-4-3-6-19-11-13/h3-4,6,11H,5,7-10H2,1-2H3
• InChIKey: ZUSQRHDFCPBDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• IUPAC Traditional name: 3-[(7-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]pyridine
• Synonyms: 7-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-3-(pyridin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0651964
• LogD (pH = 7.4): 1.2211044
• Log P: 1.2236226
• Molar Refractivity: 116.471 cm^3
• Polarizability: 38.921158 Å^3
• Polar Surface Area: 77.55 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: 0.39
• LOG S: -1.01
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 3