1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 535200
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C14H19N7S/c1-9-12-13(20(2)19-9)16-14(22-12)15-8-11-18-17-10-6-4-3-5-7-21(10)11/h3-8H2,1-2H3,(H,15,16)
• InChIKey: UKRJFHLFUXHTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.78491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0214658
• LogD (pH = 7.4): 1.0223292
• Log P: 1.022342
• Molar Refractivity: 99.0381 cm^3
• Polarizability: 32.158195 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.0
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3