4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase ID: 526463
• Molecular Formular: C19H25N9
• Molecular Mass: 379.4621
• Monoisotopic Mass: 379.22329185
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(c3ncnn3C)ccn2)CC1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N9/c1-26-18(21-13-22-26)15-6-9-20-19(23-15)27-11-7-14(8-12-27)17-25-24-16-5-3-2-4-10-28(16)17/h6,9,13-14H,2-5,7-8,10-12H2,1H3
• InChIKey: NOLFZHYNBYGJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(2-methyl-1,2,4-triazol-3-yl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyrimidine
• Synonyms: 3-{1-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7628387
• LogD (pH = 7.4): 1.7652222
• Log P: 1.7652526
• Molar Refractivity: 130.7466 cm^3
• Polarizability: 39.91655 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -2.81
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 3