1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase ID: 374213
• Molecular Formular: C14H21N9O2
• Molecular Mass: 347.37564
• Monoisotopic Mass: 347.18182096
• SMILES: n1c(N2CC(CN(C(=O)Cc3nnn[nH]3)CC2)O)cc(nc1NC)C
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCN(CC(C1)O)C(=O)Cc1[nH]nnn1
• InChI: InChI=1S/C14H21N9O2/c1-9-5-12(17-14(15-2)16-9)22-3-4-23(8-10(24)7-22)13(25)6-11-18-20-21-19-11/h5,10,24H,3-4,6-8H2,1-2H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: CYNNYEUFWRHQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{6-hydroxy-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• Synonyms: 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2502184
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.967115
• LogD (pH = 7.4): -3.2179458
• Log P: -4.029986
• Molar Refractivity: 94.9392 cm^3
• Polarizability: 33.22718 Å^3
• Polar Surface Area: 136.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.41
• LOG S: -0.98
• Polar Surface Area: 136.05 Å^2
• Rotatable Bonds: 4