1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

• ChemBase ID: 522048
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1n(cc(n1)CN1CCCNCC1)C1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)n1nnc(c1)CN1CCNCCC1
• InChI: InChI=1S/C19H30N8/c1-15-12-16(2)22-19(21-15)26-9-4-18(5-10-26)27-14-17(23-24-27)13-25-8-3-6-20-7-11-25/h12,14,18,20H,3-11,13H2,1-2H3
• InChIKey: QWPMCIVVNOFPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)-1,4-diazepane
• Synonyms: 1-({1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.98818
• LogD (pH = 7.4): -2.0128086
• Log P: 0.5030724
• Molar Refractivity: 118.7026 cm^3
• Polarizability: 40.504124 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -1.46
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4