1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine

• ChemBase ID: 332000
• Molecular Formular: C18H23N7OS
• Molecular Mass: 385.48652
• Monoisotopic Mass: 385.16847939
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(Cc3nc(sc3)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H23N7OS/c1-12(2)16-8-15(22-18-19-11-20-25(16)18)17(26)24-6-4-23(5-7-24)9-14-10-27-13(3)21-14/h8,10-12H,4-7,9H2,1-3H3
• InChIKey: MWRWSPYPWHXPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• Synonyms: 7-isopropyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2805481
• LogD (pH = 7.4): 1.4163364
• Log P: 1.418374
• Molar Refractivity: 116.0396 cm^3
• Polarizability: 38.99562 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.38
• LOG S: -3.0
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4