2-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 534862
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N7O/c1-13-11-14(3-5-18-13)21-6-2-7-22(10-9-21)16(24)15-12-23(8-4-17)20-19-15/h3,5,11-12H,2,4,6-10,17H2,1H3
• InChIKey: PGOVSLLIBQMVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.828946
• LogD (pH = 7.4): -3.806254
• Log P: -0.38101375
• Molar Refractivity: 103.6166 cm^3
• Polarizability: 34.335552 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.62
• LOG S: -1.53
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4