3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 837045
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1c(nns1)C(C)C)C)ncn2
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H21N7OS/c1-9(2)15-13(25-22-21-15)7-17-14(24)6-5-12-10(3)20-16-18-8-19-23(16)11(12)4/h8-9H,5-7H2,1-4H3,(H,17,24)
• InChIKey: AVIQBGBYXBLTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569028
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8630749
• LogD (pH = 7.4): 1.8630769
• Log P: 1.8630769
• Molar Refractivity: 108.4612 cm^3
• Polarizability: 35.66251 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -2.5
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 6