1-(furan-3-carbonyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 836397
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(c2nc(N3CCN(C(=O)c4cocc4)CCC3)ncc2C)ncnn1C
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)c1ncc(c(n1)c1ncnn1C)C
• InChI: InChI=1S/C18H21N7O2/c1-13-10-19-18(22-15(13)16-20-12-21-23(16)2)25-6-3-5-24(7-8-25)17(26)14-4-9-27-11-14/h4,9-12H,3,5-8H2,1-2H3
• InChIKey: RBTPTGWPUGIIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6300846
• LogD (pH = 7.4): 1.6303381
• Log P: 1.6303413
• Molar Refractivity: 123.3158 cm^3
• Polarizability: 37.236267 Å^3
• Polar Surface Area: 93.18 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: 0.16
• LOG S: -3.33
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 3