1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase ID: 504730
• Molecular Formular: C13H19N9O2
• Molecular Mass: 333.34906
• Monoisotopic Mass: 333.16617089
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)Cn2nncn2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)C(=O)Cn1ncnn1
• InChI: InChI=1S/C13H19N9O2/c1-14-11-2-3-15-13(18-11)21-5-4-20(6-10(23)7-21)12(24)8-22-17-9-16-19-22/h2-3,9-10,23H,4-8H2,1H3,(H,14,15,18)
• InChIKey: DSZZFRGRXYJYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-(1,2,3,4-tetrazol-2-yl)ethanone
• Synonyms: 1-[4-(methylamino)pyrimidin-2-yl]-4-(2H-tetrazol-2-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477811
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.3068743
• LogD (pH = 7.4): -1.2427495
• Log P: -1.0948266
• Molar Refractivity: 100.554 cm^3
• Polarizability: 31.469757 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.52
• LOG S: -2.08
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 4